{"schema":"https://ver.cy/schemas/card/1.0.0","id":"vr.tr.dichloroacetyl-chloride","code":"thing-q1209387","url":"https://ver.cy/models/thing/q1209387/","name":"dichloroacetyl chloride","alternateNames":["Dichloro(¹³C₂)acetyl chloride"],"kind":"thing","status":"published","version":"0.1.0-research.1","language":"en","classifiers":{"family":"Thing Registry","category":"Physical world and living systems","entryKind":"thing","plane":"PHY","domain":["PHY.MAT"],"industry":[],"navPath":"","tags":[],"facets":{}},"whatItIs":"Dichloroacetyl chloride is the acid chloride of dichloroacetic acid, a covalent organic compound with the structure CHCl2C(O)Cl used to introduce dichloroacetyl groups into other molecules.","purpose":"Enable an AI agent to identify dichloroacetyl chloride, assess the condition and suitability of a sample, and determine the evidence required before its handling, use or transfer.","scope":{"in":["Molecular identity and differentiation from neighbouring chlorinated acetyl compounds","Grade, assay, impurities and evidence of sample deterioration","Phase and physical constants with measurement conditions","Moisture sensitivity, chemical compatibility and containment requirements","Hazard classifications, exposure evidence and jurisdiction-specific substance identity","Suitability as a dichloroacetyl reagent for a separately defined task"],"out":["Chloride ion and chloride salts as independently modelled substances","Dichloroacetic acid, its salts and other reaction products","Manufacturing routes and detailed reaction procedures","Commercial product packaging, pricing and supplier operations","Facility ventilation, emergency response and waste-treatment system design"],"boundaries":[]},"distinguishingFeatures":["Require molecular connectivity CHCl2-C(=O)Cl: two chlorines attach to the adjacent carbon and one to the carbonyl carbon; formula alone is insufficient. [PubChem](https://pubchem.ncbi.nlm.nih.gov/compound/6593)","Distinguish the covalent acyl chloride from chloride ion or an ionic chloride salt; the shared word 'chloride' does not establish a subtype relationship to chloride ion.","Distinguish dichloroacetic acid by the carbonyl substituent: dichloroacetyl chloride has -C(=O)Cl rather than -C(=O)OH.","Distinguish neighbouring acetyl chlorides by substitution on the adjacent carbon: CHCl2 rather than CH2Cl or CCl3.","Require agreement between the structural identity and identifiers CAS 79-36-7, EC 201-199-9 and PubChem CID 6593. [ICSC 0869](https://www.inchem.org/documents/icsc/icsc/eics0869.htm), [PubChem](https://pubchem.ncbi.nlm.nih.gov/compound/6593)"],"structure":{"bundles":[{"id":"dichloroacetyl-identity","name":"Dichloroacetyl identity","description":"Establish the exact molecular entity behind the registered name.","layers":[{"id":"molecular-connectivity","name":"Molecular connectivity","description":"Represent the acyl chloride group and adjacent dichlorinated carbon.","findings":[{"id":"substitution-pattern","name":"Substitution pattern","description":"Require evidence for the complete connectivity rather than a name or total chlorine count alone.","questions":[{"text":"Does the structural record specify CHCl2-C(=O)Cl?","id":"substitution-pattern-q01","kind":"definition"},{"text":"What analytical evidence distinguishes this sample from other chlorinated acetyl compounds?","id":"substitution-pattern-q02","kind":"measurement"}]}]},{"id":"registry-boundaries","name":"Registry boundaries","description":"Resolve identifier matches and neighbouring substance relationships.","findings":[{"id":"identifier-and-neighbour-check","name":"Identifier and neighbour check","description":"Keep this substance distinct from chloride ion, dichloroacetic acid and supplier products.","questions":[{"text":"Which authoritative records connect CAS 79-36-7, EC 201-199-9 and CID 6593 to this structure?","id":"identifier-and-neighbour-check-q01","kind":"provenance"},{"text":"Does a proposed link express structural relationship, product composition or true identity?","id":"identifier-and-neighbour-check-q02","kind":"boundary"},{"text":"Does an existing Vercy world model already own this exact substance concept?","id":"identifier-and-neighbour-check-q03","kind":"boundary"}]}]}]},{"id":"reagent-composition","name":"Reagent composition","description":"Determine how much of a sample is intact dichloroacetyl chloride and whether its grade suits the intended task.","layers":[{"id":"assay-evidence","name":"Assay evidence","description":"Bind reported purity to an analytical method and a specific sample.","findings":[{"id":"method-qualified-purity","name":"Method-qualified purity","description":"Retain the distinction between chromatographic purity, titration-derived assay and mass fraction.","questions":[{"text":"Is the reported percentage a GC area fraction, titration-derived assay or independently established mass fraction?","id":"method-qualified-purity-q01","kind":"measurement"},{"text":"Which lot certificate, sampling date and method support the reported value?","id":"method-qualified-purity-q02","kind":"provenance"}]}]},{"id":"impurities-and-task-fit","name":"Impurities and task fit","description":"Assess composition against requirements supplied by the intended chemical task.","findings":[{"id":"intact-reagent-acceptance","name":"Intact reagent acceptance","description":"Treat acid content, other chlorinated acetyl species and unidentified material as analytical questions rather than assumed contaminants.","questions":[{"text":"Which impurities are detected, at what concentrations and with what detection limits?","id":"intact-reagent-acceptance-q01","kind":"measurement"},{"text":"What assay and impurity thresholds does the proposed dichloroacetylation require?","id":"intact-reagent-acceptance-q02","kind":"action"},{"text":"Is the material neat reagent or a formulation whose other components require separate modelling?","id":"intact-reagent-acceptance-q03","kind":"boundary"}]}]}]},{"id":"phase-and-volatility","name":"Phase and volatility","description":"Relate sample state to temperature, pressure and physical-property evidence.","layers":[{"id":"conditioned-physical-properties","name":"Conditioned physical properties","description":"Keep measured constants separate from unqualified reference values.","findings":[{"id":"transition-and-density-evidence","name":"Transition and density evidence","description":"Record phase transitions and density with conditions adequate for comparison.","questions":[{"text":"What pressure and purity apply to the reported 107-108 °C boiling range?","id":"transition-and-density-evidence-q01","kind":"measurement"},{"text":"Which measured melting point and temperature-qualified density are supported by primary evidence?","id":"transition-and-density-evidence-q02","kind":"provenance"}]}]},{"id":"vapour-release-state","name":"Vapour release state","description":"Connect volatility evidence to the actual sample environment.","findings":[{"id":"temperature-dependent-release","name":"Temperature-dependent release","description":"Avoid extrapolating a single vapour-pressure value into an unsupported operating range.","questions":[{"text":"What vapour-pressure measurements cover the sample's actual temperature range?","id":"temperature-dependent-release-q01","kind":"measurement"},{"text":"Do the proposed transfer conditions fall within the documented containment assessment?","id":"temperature-dependent-release-q02","kind":"action"}]}]}]},{"id":"reactivity-and-preservation","name":"Reactivity and preservation","description":"Track chemical integrity and the contact conditions that can change it.","layers":[{"id":"moisture-and-transformation","name":"Moisture and transformation","description":"Connect storage history with evidence of chemical conversion.","findings":[{"id":"moisture-sensitive-integrity","name":"Moisture-sensitive integrity","description":"Water contact causes chemical decomposition, so aqueous behaviour must not be represented as ordinary dissolution. [ICSC 0869](https://www.inchem.org/documents/icsc/icsc/eics0869.htm)","questions":[{"text":"What evidence documents moisture ingress or loss of the specified storage atmosphere?","id":"moisture-sensitive-integrity-q01","kind":"provenance"},{"text":"Which transformation products have been demonstrated under the sample's actual exposure conditions?","id":"moisture-sensitive-integrity-q02","kind":"measurement"},{"text":"What evidence is required before a moisture-exposed sample can be released for use?","id":"moisture-sensitive-integrity-q03","kind":"action"}]}]},{"id":"contact-and-containment","name":"Contact and containment","description":"Assess compatibility for the specific container, closure and proposed chemical contacts.","findings":[{"id":"documented-contact-compatibility","name":"Documented contact compatibility","description":"Screen water, alcohols, strong bases, oxidants and metals against documented incompatibilities. [ICSC 0869](https://www.inchem.org/documents/icsc/icsc/eics0869.htm)","questions":[{"text":"What evidence supports compatibility of the actual vessel, seal and transfer-contact materials?","id":"documented-contact-compatibility-q01","kind":"provenance"},{"text":"Which proposed contacts or storage deviations require the material to be held pending specialist review?","id":"documented-contact-compatibility-q02","kind":"action"}]}]}]},{"id":"hazard-and-regulatory-disposition","name":"Hazard and regulatory disposition","description":"Attach applicable safety and legal evidence to decisions about this substance.","layers":[{"id":"hazard-and-exposure-evidence","name":"Hazard and exposure evidence","description":"Maintain route-specific hazard information and explicit gaps in exposure criteria.","findings":[{"id":"classification-applicability","name":"Classification applicability","description":"Record classification authority and revision date alongside health, physical and aquatic hazards.","questions":[{"text":"Which current SDS and jurisdictional classification apply to the actual grade and composition?","id":"classification-applicability-q01","kind":"provenance"},{"text":"Which substance-specific exposure limits or advisory values exist, and what averaging periods and routes do they cover?","id":"classification-applicability-q02","kind":"measurement"},{"text":"Which hazard claims concern intact dichloroacetyl chloride and which concern its decomposition products?","id":"classification-applicability-q03","kind":"boundary"}]}]},{"id":"transfer-and-end-of-use","name":"Transfer and end of use","description":"Determine the evidence needed for transport, restricted use and waste classification.","findings":[{"id":"condition-specific-disposition","name":"Condition-specific disposition","description":"TCI lists UN1765, class 8, packing group II; shipment and waste decisions require confirmation for the actual material and jurisdiction. [TCI D0313](https://www.tcichemicals.com/GB/en/p/D0313)","questions":[{"text":"Which current transport entry, inventory status and use restrictions apply at the origin and destination?","id":"condition-specific-disposition-q01","kind":"provenance"},{"text":"Does contamination or conversion change the applicable transport or waste classification?","id":"condition-specific-disposition-q02","kind":"boundary"},{"text":"Which approved transfer or disposal process accepts the documented composition and condition?","id":"condition-specific-disposition-q03","kind":"action"}]}]}]},{"id":"evidence-and-external-alignment","name":"Evidence and external alignment","description":"What the world already says about this thing, gathered so the model can be checked against it.","layers":[{"id":"reported-evidence","name":"Reported evidence","description":"Findings from the breadth pass, kept separate from the structural claims.","findings":[{"id":"evidence-confidence-notes","name":"Check these first","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these check these first hold for the sense of dichloroacetyl chloride this model covers, and on what evidence?","id":"evidence-confidence-notes-q01","kind":"provenance"}]},{"id":"evidence-identifiers","name":"Identifiers and schemes","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these identifiers and schemes hold for the sense of dichloroacetyl chloride this model covers, and on what evidence?","id":"evidence-identifiers-q01","kind":"provenance"}]},{"id":"evidence-standards-and-regulation","name":"Standards and regulation","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these standards and regulation hold for the sense of dichloroacetyl chloride this model covers, and on what evidence?","id":"evidence-standards-and-regulation-q01","kind":"provenance"}]},{"id":"evidence-real-world-use","name":"Real-world use","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these real-world use hold for the sense of dichloroacetyl chloride this model covers, and on what evidence?","id":"evidence-real-world-use-q01","kind":"provenance"}]},{"id":"evidence-measurements","name":"Typical measurements","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these typical measurements hold for the sense of dichloroacetyl chloride this model covers, and on what evidence?","id":"evidence-measurements-q01","kind":"provenance"}]},{"id":"evidence-failure-modes-and-hazards","name":"Failure modes and hazards","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these failure modes and hazards hold for the sense of dichloroacetyl chloride this model covers, and on what evidence?","id":"evidence-failure-modes-and-hazards-q01","kind":"provenance"}]},{"id":"evidence-regional-variation","name":"Regional variation","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these regional variation hold for the sense of dichloroacetyl chloride this model covers, and on what evidence?","id":"evidence-regional-variation-q01","kind":"provenance"}]},{"id":"evidence-neighbours","name":"Neighbouring kinds and how to tell them apart","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these neighbouring kinds and how to tell them apart hold for the sense of dichloroacetyl chloride this model covers, and on what evidence?","id":"evidence-neighbours-q01","kind":"provenance"}]}]}]}]},"agentConduct":{"may":["Report hazard classification, storage and handling rules from a safety data sheet.","Track inventory and incompatibilities in a laboratory or plant the agent is authorized to manage.","Direct people to emergency services and the safety data sheet after a spill or exposure."],"mustNot":["Give any procedure, quantity or route for making or using it outside a supervised professional setting.","Help anyone use it to harm people or to make harmful substances.","Advise storing or mixing it near water, alcohols or bases.","Move or dispose of it outside the site's hazardous waste process."],"requiresHuman":["Responding to a spill or exposure, which must follow the site's emergency plan.","Approving new uses or larger stocks of the chemical."]},"ethics":{"considerations":["It is corrosive and reacts with moisture, so careless handling injures workers.","Reactive chemical intermediates need lawful, accountable use."],"affectedParties":["Laboratory and plant workers","Emergency responders","People near storage sites"]},"owners":{"steward":"The operator of the laboratory or plant that holds it, under its chemical safety duties.","roles":[],"masterSystems":["Chemical inventories and safety data sheet systems"]},"relations":[{"target":"Q11173","type":"parent","note":"registry parent class"}],"interaction":{"identity":{"applicability":"required","items":["Vercy registry: vr.tr.dichloroacetyl-chloride","Wikidata: Q1209387 (https://www.wikidata.org/wiki/Q1209387)"]},"properties":{"applicability":"required","items":["Molecular identity: C2HCl3O; CHCl2C(=O)Cl; molar mass approximately 147.38 g/mol","Substance identifier mapping: Registry vr.tr.dichloroacetyl-chloride linked to CAS, EC and PubChem compound records","Assay and grade: % with analytical method, reporting basis, uncertainty and lot-specific acceptance criteria","Impurity and degradation profile: Mass fraction or mg/kg of identified components; detection limits and unknown fraction","Observed phase: Liquid, solid or multiphase, with temperature and pressure; supplier reference state is liquid at 20 °C","Phase-transition temperatures: °C with pressure and method; reported boiling range 107-108 °C; melting point unresolved","Vapour pressure: kPa at stated temperature; historical reference 3.1 kPa at 20 °C","Moisture exposure and closure condition: Documented dry handling, suspected ingress, confirmed ingress or unknown; closure integrity and opening history","Hazard classification: GHS classes, categories and hazard statements with issuer, jurisdiction and revision date","Exposure criteria: ppm or mg/m³, averaging period, route, jurisdiction and legal or advisory status; unknown permitted"]},"recognition":{"applicability":"required","items":["A colourless to pale liquid that fumes in moist air.","Supplied in sealed glass or lined containers with corrosive hazard pictograms."]},"capabilities":{"applicability":"required","items":["Match a labelled sample to the registered substance using identifiers and structural evidence.","Compare lot-specific assay and impurity results with the requirements of a proposed dichloroacetylation task.","Flag moisture exposure, uncertain composition or compromised closure for reassessment.","Screen proposed contact materials and co-stored chemicals against documented compatibility evidence.","Determine which current hazard, transport and jurisdictional records are required before a proposed transfer.","Link a degraded sample to identified transformation products and an approved waste-management process."]},"hazards":{"applicability":"required","items":["Contact causes severe burns to skin, eyes and airways.","Reacts with water and moisture, releasing corrosive gases."]},"interfaces":{"applicability":"required","items":["Globally Harmonized System of Classification and Labelling of Chemicals (GHS), United Nations."]},"context":{"applicability":"required","items":["Dichloroacetyl chloride is encountered in specialist laboratories and industrial organic synthesis.","It is used as an intermediate to introduce dichloroacetyl groups when making other compounds.","Assessment of a sample relies on supplier documentation and analytical evidence of its identity and condition."]}},"sources":[{"title":"Wikidata item Q1209387: dichloroacetyl chloride","url":"https://www.wikidata.org/wiki/Q1209387","note":"identity and sense of the item"},{"title":"Wikipedia: Dichloroacetyl chloride","url":"https://en.wikipedia.org/wiki/Dichloroacetyl_chloride","note":"general description of the item"}],"openQuestions":["What primary measurements establish the melting point, boiling pressure and temperature-dependent physical properties, including resolution of conflicting unit representations in secondary records?","Which validated analytical methods distinguish intact dichloroacetyl chloride from acid content and neighbouring chlorinated acetyl compounds without altering the sample during preparation?","What evidence establishes storage lifetime, acceptable moisture exposure and compatibility of specific vessel and seal materials?","Which transformation products and release rates occur under moisture exposure versus thermal decomposition, and under what conditions?","Which current jurisdiction-specific GHS categories, exposure criteria, inventory obligations and transport requirements apply to the intended grade and use?"],"resources":{"spec":"/models/things/publications/thing-q1209387/spec.json"},"provenance":{"origin":"thing registry research (pass 2)","builtFrom":["models/things/publications/thing-q1209387/spec.json"],"providers":["Codex"],"researchStatus":"unreviewed","generatedAt":"2026-09-12T09:09:22Z","builder":"tools/build_cards.py@1.0.0"},"completeness":{"sections":{"classifiers":"filled","whatItIs":"filled","purpose":"filled","distinguishingFeatures":"filled","structure":"filled","agentConduct":"filled","ethics":"filled","owners":"filled","relations":"filled","interaction.identity":"filled","interaction.properties":"filled","interaction.recognition":"filled","interaction.capabilities":"filled","interaction.hazards":"filled","interaction.interfaces":"filled","interaction.context":"filled","sources":"filled"},"notes":{"_gate":"Published through the thing publication gate 1.0 on 2026-10-07T10:10:25+00:00: completeness 1.00; sense: Wikidata description; 2 live sources; review by codex: pass"},"score":1.0}}