3-Benzylbenzoic acid

HCID 4124553

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Basic information

CAS: 620-54-2
Standard SMILES: O=C(O)c1cccc(Cc2ccccc2)c1
InChIKey: WHUFYYNKCXXKSU-UHFFFAOYSA-N
Molecular formula: C14H12O2
Average molar mass: 212.24 g/mol

Names & identifiers

Preferred name: 3-Benzylbenzoic acid
IUPAC: 3-benzylbenzoic acid
English name: Benzoic acid, 3-(phenylmethyl)-
Molecular formula: C14H12O2
Molecular weight: 212.24

Names & synonyms

3-benzylbenzoic Acid620-54-2RefChem:498032861-736-3Benzoic acid, 3-(phenylmethyl)-MFCD019403983-benzylbenzoicAcid3-Benzyl-benzoic AcidSCHEMBL1926951SCHEMBL7455330WHUFYYNKCXXKSU-UHFFFAOYSA-NAAA62054

Show more names

AKOS026024819EN300-252612F88490AN-907/25060002F863970Z1508917031

Database identifiers

CAS: 620-54-2
PubChem CID: 4124553
EC Number: 861-736-3
Nikkaji: J95.772K

Properties

Computed structural properties

XLogP: 3.9
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: 231

Physicochemical properties

Boiling point: 379.6 · 379.6±21.0 °C(Predicted)
Density: 1.17 · 1.170±0.06 g/cm3(Predicted)
Melting point: 94 °C · 94 °C
pka: 4.28 · 4.28±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H302-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H302-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501