CAS 620-86-0 4-Benzylbenzoic acid (HCID 136429)

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Basic information

CAS: 620-86-0
Standard SMILES: O=C(O)c1ccc(Cc2ccccc2)cc1
InChIKey: FPHVRPCVNPHPBH-UHFFFAOYSA-N
Molecular formula: C14H12O2
Average molar mass: 212.24 g/mol
Monoisotopic mass: 212.08372962

Names & identifiers

Preferred name: 4-Benzylbenzoic acid
IUPAC: 4-benzylbenzoic acid
English name: Diphenylmethane-4-carboxylic acid
Molecular formula: C14H12O2
Molecular weight: 212.24

Names & synonyms

4-Benzylbenzoic acidRefChem:518500675-694-7620-86-0Diphenylmethane-4-carboxylic acidBenzoic acid, 4-(phenylmethyl)-4-(phenylmethyl)benzoic acidMFCD00016540Diphenylmethane-4-carboxylic acid; 98%4-BenzYl-Benzoic Acid4-Benzyl-benzoesaure4-benzyl benzoic acid

Show more names

4-Benzylbenzoic acid #Ketoprofen Impurity 144-Phenylmethylbenzoic acidSCHEMBL502598SCHEMBL2185060DTXSID902110474-BENZYLBENZOIC ACID 97%NSC172304

Database identifiers

CAS: 620-86-0
PubChem CID: 136429
DTXSID: DTXSID90211047
EC Number: 675-694-7
Nikkaji: J95.773I

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 223

Physicochemical properties

Melting point: 162 · 162-164°C
Boiling point: 312.08 °C · 312.08°C (rough estimate)
Density: 1.1035 · 1.1035 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
pka: 4.3 · 4.30±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 233 · P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H315-H319-H335
Precautionary statements: P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501