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Chemical substance record

Benzoic acid

65-85-0C7H6O2122.123 g/mol

A compound comprising a benzene ring core carrying a carboxylic acid substituent. — ChEBI

Safety references

Safety documents & references

1 indexed references
JP · NITE

Government GHS classification

R07-B-089-JNIOSH · FY2025

View classification

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Safety guides and government classification records are not a manufacturer’s SDS. Match supplier, product number, concentration, physical form, region and revision before using a document.

Identity & molecular properties

Source-linked values
CAS number65-85-0ChEBI ↗
Molecular formulaC7H6O2ChEBI ↗
Molar mass122.123 g/molChEBI ↗
Monoisotopic mass122.03678 DaChEBI ↗
Formal charge0ChEBI ↗
ChEBI identifierCHEBI:30746ChEBI ↗

Cross-source molecular data

PubChem
Molar mass122.12 g/molPubChem ↗
Exact mass122.036779430 DaPubChem ↗
Computed XLogP1.9PubChem ↗
Topological polar surface area (Ų)37.3PubChem ↗
H-bond donors1PubChem ↗
H-bond acceptors2PubChem ↗
Rotatable bonds1PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

Copy any identifier
benzoic acid
benzoic acid
WPYMKLBDIGXBTP-UHFFFAOYSA-N
O=C(O)c1ccccc1
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

Classification & relationships

ChEBI ontology

Roles recorded in ChEBI

antiinfective agentEC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitorEC 3.1.1.3 (triacylglycerol lipase) inhibitorantimicrobial food preservativeplant metabolitehuman xenobiotic metabolitealgal metabolitedrug allergen

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Safety classification · Japan

NITE / Japanese government
Japan · FY2025 source classification
Benzoic acid · R07-B-089-JNIOSH
EndpointReported classification
Skin corrosion/irritationCategory 2
Serious eye damage/eye irritationCategory 1
Specific target organ toxicity - Repeated exposureCategory 1 (respiratory organs)

Selected source-reported endpoints. Other endpoints, rationales and conditions remain in the original classification. Missing or unlisted information does not mean non-hazardous. This is not a global classification or transport decision.

Read the original NITE classification

Mass ↔ amount of substance

Calculated from sourced mass
Equivalent amount
0.00818847 mol

Uses 122.123 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions
C
Carbon · 7 atoms
68.85%
O
Oxygen · 2 atoms
26.20%
H
Hydrogen · 6 atoms
4.95%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Sources & record history

Checked 27 Sep 2026
EMBL-EBI ChEBI · CHEBI:30746

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

NCBI PubChem · CID 243 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.