chemical compound
Let an agent identify compounds by name, formula and identifiers, and carry their hazards and regulatory status, without giving instructions for making dangerous compounds.
Research draft, second pass
A second pass drafted this model: the structure a model of this thing needs, and what is known about it in the world. The line under this one says how the second half was obtained - researched against sources, or recalled without web access, in which case nothing here was read anywhere and every claim is a lead to verify. Unreviewed either way.
written by Claude from model knowledge without web access - no source was read, every claim is a lead to verify
Researched by: Claude
Purpose and description
Let an agent identify compounds by name, formula and identifiers, and carry their hazards and regulatory status, without giving instructions for making dangerous compounds.
A substance composed of two or more different chemical elements chemically bonded in fixed proportions, with a defined structure and properties different from its elements.
What it is for: Almost all of chemistry, materials, medicine and industry uses compounds.
It can be identify it, by formula, structure and registry numbers; measure its properties; make or break it, through chemical reactions; register and label it, under chemical regulation.
Distinguishing features
Two or more elements in fixed proportions, unlike mixtures
Held together by chemical bonds, ionic or covalent
Properties differ from those of its elements
Identified by structure; names can be ambiguous
What it looks like
Solids, liquids or gases of every colour; appearance is not diagnostic.
Physical character
molar mass: 2 upward g/mol
melting and boiling points: wide range degrees C - part of identification
How it is recognised
Name, formula and CAS number on labels and safety data sheets
Hazard pictograms under GHS
Appearance is unreliable; analysis identifies compounds
Related models
is a kind of - pure substance
is made of - elements bonded together
takes part in - reactions form and break compounds
is confused with - a mixture has variable composition
In practice
Families and kinds
organic and inorganic compounds
ionic, covalent and coordination compounds
by function: acids, bases, salts, oxides
polymers and biomolecules
Identifiers
CAS Registry Number digits-digits-digit unique substance identifier
InChI and InChIKey structure-based strings IUPAC structure identifiers
PubChem CID numeric open database id
Standards and regulation
IUPAC nomenclature
EU REACH and CLP regulations
US TSCA
UN GHS classification and labelling
Failure modes and hazards
Toxicity, flammability and reactivity
Misidentification from ambiguous names
Environmental persistence
Assistance with synthesis of dangerous compounds, which an agent must decline
Where this came from
wikidata · CC0 1.0
Drafted structure
Bundle to layer to finding to question, as the second pass will find it: 4 bundles · 8 layers · 8 findings · 16 questions.
Identity Which compound.
Structure-based identifiers resolve ambiguous names.
Identifiers
CAS, InChIKey, names.
Identifiers
The identifiers and names.
- What are its CAS number, InChIKey and IUPAC name? provenance
- Which trivial names refer to it? definition
Structure
Formula and structure.
Structure
Molecular formula and structure.
- What are its formula and structure? definition
- Does it have isomers that must be distinguished? boundary
Properties Physical and chemical properties.
Properties decide use and handling.
Physical properties
State, melting and boiling points.
Physical data
Key physical properties.
- What are its state, melting point and boiling point? measurement
- How soluble is it? measurement
Reactivity
Stability and incompatibilities.
Reactivity
Stability and what it reacts with.
- Is it stable, and what is it incompatible with? boundary
- How should it be stored? action
Hazards Harm to people and environment.
Hazard data protect people and must be accurate.
Classification
GHS hazard classes.
Hazard classification
The classification and its source.
- How is it classified under GHS, according to which source? provenance
- What exposure limits apply? measurement
Limits on assistance
What not to provide.
Assistance limits
Requests to decline.
- Would providing synthesis detail make harm easier? boundary
- What safe information can be given instead? action
Regulation and use Legal status and uses.
Registration and restrictions govern who may use it.
Regulatory status
Registration and restrictions.
Regulatory status
Registration and restrictions.
- Is it registered, restricted or banned in this jurisdiction? boundary
- Which rules govern transport? provenance
Uses
Applications.
Uses
Main applications.
- What is it used for? definition
- Are safer alternatives available? action
What the second pass must settle
- Should compounds be registered as instances with CAS and InChIKey?
- How should hazard classification be linked per jurisdiction?
- How should agents handle requests about hazardous compounds consistently?