methyl phenyl sulfide
Enable an agent to identify methyl phenyl sulfide, assess a particular sample's composition and condition, and determine its suitability for a specified use.
Bundle → Layer → Finding → Questions Filled
6 bundles · 11 layers · 16 findings · 26 questions
Thioanisole identity Establishes which molecular entity the registry entry denotes.
Molecular connectivity
Defines methyl and phenyl groups connected through sulfur.
Phenyl-sulfur-methyl identity
Recognition requires evidence consistent with C6H5-S-CH3 rather than a name or elemental formula alone.
- Does the supplied structure show sulfur directly bonded to both the phenyl carbon and the methyl carbon? definition
- What structural evidence excludes thiophenol, an isomeric thiol or an oxidized derivative? boundary
Identifier reconciliation
Connects the registry identity to external records and sample labels.
Same-substance records
Thioanisole naming and external identifiers should resolve to this entry, while supplier products remain linked records.
- Which consulted records support the association of thioanisole, CAS 100-68-5 and PubChem CID 7520? provenance
- Does the label identify neat methyl phenyl sulfide, a solution of it or a formulated product containing it? boundary
Sample composition and fitness Determines how much parent substance is present and whether the sample meets a specified need.
Assay and grade
Interprets lot-specific composition and supplier specifications.
Usable parent content
The amount available for an operation depends on the assay basis and its applicability to the current sample.
- What is the measured methyl phenyl sulfide content, and is it a mass fraction, mol fraction or chromatographic area percentage? measurement
- Which lot-specific certificate and acceptance specification justify using this grade for the intended application? provenance
Impurity discrimination
Separates parent material from relevant contaminants and transformation products.
Resolved impurity profile
An impurity assessment should consider water, residual solvents and sulfur-containing species when relevant, without presuming their presence.
- Can the analytical method distinguish methyl phenyl sulfide from thiophenol, methyl phenyl sulfoxide and methyl phenyl sulfone? measurement
- Which measured impurities or unidentified peaks exceed the proposed use's acceptance criteria? action
Physical state and properties Connects observations and property measurements to the conditions under which they apply.
Phase and thermal behavior
Records observed phase and sourced transition temperatures.
Conditioned phase evidence
Phase observations and melting or boiling data require conditions and provenance before comparison.
- What phase and homogeneity are observed at the sample's recorded temperature and pressure? measurement
- Which measured melting/freezing and boiling data apply, and what pressure and sample purity accompany them? provenance
Liquid and solution properties
Supports quantity conversion, solution preparation and vapor assessment.
Operation-relevant properties
Density, vapor pressure and solvent-specific solubility should be recorded as conditional measurements.
- What density and vapor-pressure measurements are available at the proposed operating temperature? measurement
- Does measured solubility in the selected solvent support the intended methyl phenyl sulfide concentration? action
Sulfur reactivity and integrity Tracks changes to the parent sulfide and evaluates proposed chemical contacts.
Oxidation-product tracking
Separates parent sulfide from sulfoxide and sulfone in analytical and reaction records.
Parent and product accounting
The model records evidence of chemical change without assuming that an exposure or storage period caused oxidation.
- What measurements establish the current amounts of parent sulfide, sulfoxide and sulfone? measurement
- Is detected product formation intentional conversion in a linked process or an unwanted change in stored material? boundary
Contact and storage compatibility
Relates proposed contacts and storage history to documented stability constraints.
Supported compatibility decisions
Compatibility and retesting decisions require evidence for the actual reagents, materials and conditions involved.
- What evidence addresses compatibility with the proposed oxidants, other reagents and container materials? provenance
- Does the recorded storage or exposure history trigger retesting under a documented stability specification? action
Hazards and use constraints Connects methyl phenyl sulfide samples to applicable safety evidence and operational requirements.
Classification and exposure evidence
Records classifications, fire-related measurements and exposure criteria with their authority.
Applicable hazard record
Hazard statements and numerical criteria remain tied to their source, revision, jurisdiction and material composition.
- Which current SDS applies to this sample, and what GHS classifications and flash-point value with test method does it report? provenance
- Is an authoritative occupational exposure limit available for methyl phenyl sulfide in this jurisdiction, with units and averaging period? measurement
Handling and disposition
Uses the applicable hazard record and sample condition to constrain an intended operation.
Operation-specific constraints
Handling and disposition decisions account for quantity, temperature, composition and documented incompatibilities.
- What documented containment, protective equipment and ignition controls apply to the intended quantity and operating temperature? action
- Which disposal requirements apply to the actual waste composition, including solvents and any sulfur oxidation products? action
Evidence and external alignment What the world already says about this thing, gathered so the model can be checked against it.
Reported evidence
Findings from the breadth pass, kept separate from the structural claims.
Check these first
Recalled without web access and unsourced; every item is a lead to verify.
- Which of these check these first hold for the sense of methyl phenyl sulfide this model covers, and on what evidence? provenance
Identifiers and schemes
Recalled without web access and unsourced; every item is a lead to verify.
- Which of these identifiers and schemes hold for the sense of methyl phenyl sulfide this model covers, and on what evidence? provenance
Real-world use
Recalled without web access and unsourced; every item is a lead to verify.
- Which of these real-world use hold for the sense of methyl phenyl sulfide this model covers, and on what evidence? provenance
Typical measurements
Recalled without web access and unsourced; every item is a lead to verify.
- Which of these typical measurements hold for the sense of methyl phenyl sulfide this model covers, and on what evidence? provenance
Failure modes and hazards
Recalled without web access and unsourced; every item is a lead to verify.
- Which of these failure modes and hazards hold for the sense of methyl phenyl sulfide this model covers, and on what evidence? provenance
Neighbouring kinds and how to tell them apart
Recalled without web access and unsourced; every item is a lead to verify.
- Which of these neighbouring kinds and how to tell them apart hold for the sense of methyl phenyl sulfide this model covers, and on what evidence? provenance
Classifiers Filled
- Family
- Thing Registry
- Category
- Physical world and living systems
- Entry kind
- thing
- Plane
- PHY
- Domain
- PHY.MAT
What it is Filled
Methyl phenyl sulfide, also called thioanisole, is an organic thioether with the structure C6H5-S-CH3, in which sulfur links a phenyl group to a methyl group.
In scope
- Chemical identity and identifier reconciliation for methyl phenyl sulfide, also called thioanisole
- Sample grade, assay, impurities and evidence of identity
- Physical properties with measurement conditions and uncertainty
- Oxidation state, degradation evidence and chemical compatibility
- Source-specific hazard classifications, exposure information and handling constraints
Out of scope
- Complete models of formulations containing methyl phenyl sulfide
- Manufacturing routes and reactor operating procedures
- Separate substance models for methyl phenyl sulfoxide and methyl phenyl sulfone
- Facility ventilation, fire protection and waste-treatment system design
- Biological mechanisms and clinical management of exposure
Why it exists Filled
Enable an agent to identify methyl phenyl sulfide, assess a particular sample's composition and condition, and determine its suitability for a specified use.
Distinguishing features Filled
- The defining connectivity is C6H5-S-CH3: sulfur connects a phenyl group directly to a methyl group. Thioanisole is an alternative name for this same substance. [PubChem](https://pubchem.ncbi.nlm.nih.gov/compound/7520)
- Its formula is C7H8S; an oxygen atom replacing sulfur identifies anisole rather than methyl phenyl sulfide.
- An S-H group in place of S-CH3 identifies thiophenol; connectivity must therefore be established rather than inferred from a sulfur-containing aromatic name.
- Oxygen attached to sulfur distinguishes the sulfoxide or sulfone from the parent sulfide; methyl phenyl sulfoxide has formula C7H8OS. [PubChem sulfoxide record](https://pubchem.ncbi.nlm.nih.gov/compound/14516)
- Identity reconciliation should match CAS 100-68-5, PubChem CID 7520 and EC 202-878-2 to the same structure; a supplier stock number alone is insufficient. [PubChem](https://pubchem.ncbi.nlm.nih.gov/compound/7520)
What robots and AI may and may not do Filled
Must not
- Handle it near ignition sources or outside a ventilated laboratory.
- Dispose of it in drains or ordinary waste.
- Release it where its strong odour can alarm or harm neighbours.
- Mislabel its synonym so that it is mistaken for another compound.
Only with a human decision
- Disposal of stocks.
- Responding to a spill.
May
- Identify methyl phenyl sulfide by name or its common synonym from labels and identifiers.
- Report its hazards from the supplier's safety data sheet.
- Record storage condition and container integrity for its keeper.
Moral aspects Filled
- Sulfur odours cause alarm and nuisance to people nearby; spills affect them.
Who is affected
- Laboratory staff
- Neighbours of facilities
Owners Filled
Steward
The laboratory or organization that holds the material.
Links to other meta-models Filled
parent
- Q11173 - registry parent class
What else AI and robots need to interact with it Filled
Identity and identifiers required Filled
- Vercy registry: vr.tr.methyl-phenyl-sulfide
- Wikidata: Q9087778 (https://www.wikidata.org/wiki/Q9087778)
Direct properties required Filled
- Molecular identity: C7H8S; C6H5-S-CH3; aromatic thioether
- External identity records: CAS 100-68-5; PubChem CID 7520; EC 202-878-2
- Methyl phenyl sulfide assay: Mass fraction %, mol fraction % or chromatographic area %, with method and basis explicitly distinguished
- Impurity profile: Identified impurities in mg/kg or mass %, including detection limits and unidentified peaks
- Grade and intended use: Supplier-defined grade; analytical standard status; application-specific acceptance specification
- Observed physical condition: Phase, appearance and homogeneity at recorded temperature in °C and pressure in kPa
- Phase-transition properties: Melting/freezing range in °C; boiling temperature in °C at stated pressure
- Density and vapor pressure: Density in g/mL and vapor pressure in Pa, each at stated temperature
- Solubility: g/L or mol/L in a named solvent at stated temperature
- Oxidation-product content: Methyl phenyl sulfoxide and methyl phenyl sulfone concentrations, with analytical method and reporting limits
- Hazard and exposure record: Applicable SDS revision, jurisdiction, GHS categories and statements, exposure-limit authority and averaging period
Recognition required Filled
- Identity rests on the label and safety data sheet, not appearance.
- A strong, unpleasant sulfurous odour is a warning sign, not proof of identity.
Capabilities and actions required Filled
- Resolve a label or synonym to methyl phenyl sulfide and flag structural or identifier conflicts.
- Compare a sample's analytical evidence with the requirements of a proposed application.
- Calculate the usable amount of methyl phenyl sulfide from sample mass and an appropriate assay.
- Evaluate whether recorded physical properties support a proposed solvent or temperature condition.
- Track parent-substance loss and distinguish sulfoxide or sulfone formation in a linked reaction record.
- Determine whether handling, storage or disposal can proceed under the applicable documented constraints.
Hazards and failure modes required Filled
- Flammable liquid and vapour.
- Irritation from contact or vapour.
- Odour complaints and alarm after small releases.
Standards and interfaces required Filled
- Globally Harmonized System of Classification and Labelling of Chemicals (GHS), United Nations.
Context of use required Filled
- Methyl phenyl sulfide is encountered in chemical research as an organic sulfur reagent and synthesis intermediate.
- It is also used as a model thioether in studies of oxidation, catalysis and sulfur-containing compounds.
Sources Filled
- Wikidata item Q9087778: methyl phenyl sulfide - identity and sense of the item
- Wikipedia: Thioanisole - general description of the item
Open questions
- Which primary measurements should establish the reference melting point, pressure-qualified boiling point, density, vapor pressure and solvent-specific solubilities?
- What GHS classifications and flash-point measurements appear in current applicable SDS records, and how should discrepancies between suppliers or jurisdictions be resolved?
- Are authoritative substance-specific occupational exposure limits available in the intended jurisdiction, or must their absence be recorded explicitly?
- What storage conditions, stability evidence and retesting intervals are justified for the intended grade and container?
- Which impurity limits and analytical methods adequately distinguish parent methyl phenyl sulfide from thiophenol, sulfoxide and sulfone for the intended application?
Machine files
Provenance
thing registry research (pass 2) · unreviewed
Built from: models/things/publications/thing-q9087778/spec.json