3-Biphenylylacetic acid

HCID 32153

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Basic information

CAS: 23948-77-8
Standard SMILES: O=C(O)Cc1cccc(-c2ccccc2)c1
InChIKey: VLQLJPWPRYUYMK-UHFFFAOYSA-N
Molecular formula: C14H12O2
Average molar mass: 212.24 g/mol
Monoisotopic mass: 212.08372962

Names & identifiers

Preferred name: 3-Biphenylylacetic acid
IUPAC: 2-(3-phenylphenyl)acetic acid
English name: Biphenylaceticacid
Molecular formula: C14H12O2
Molecular weight: 212.24

Names & synonyms

3-biphenylylacetic acidRefChem:6805223948-77-82-([1,1'-Biphenyl]-3-yl)acetic acid3-BIPHENYLACETIC ACID(3-Phenylphenyl)acetic acid2-(3-phenylphenyl)acetic acidBiphenyl-3-yl-acetic acidBiphenyl-3-ylacetic acidMFCD01740400(1,1'-Biphenyl)-3-acetic acid[1,1'-Biphenyl]-3-acetic acid

Show more names

1,1'-Biphenyl-3-acetic acid[1,12-Biphenyl]-3-ylacetic acid[1,1′-Biphenyl]-3-ylacetic acid

SCHEMBL538397(1,1'-Biphenyl)-3-acetic acid (9CI)AKOS015995773Acetic acid, 3-biphenylyl-BRN 2415360[1,1'-Biphenyl]-3-ylacetic acidFenbufen Impurity 162-([1,1'-biphenyl]-3-yl)aceticacid

Database identifiers

CAS: 23948-77-8
PubChem CID: 32153
DTXSID: DTXSID00178652
ChEMBL: CHEMBL142396
EC Number: 110-538-9
Nikkaji: J78.966F

Properties

Computed structural properties

XLogP: 3.2
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

Melting point: 135 · 135-137 °C
Boiling point: 384.6 · 384.6±11.0 °C(Predicted)
Density: 1.165 · 1.165±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 4.25 · 4.25±0.10(Predicted)
Appearance: Off-white to light brown Solid
InChI: 1S/C14H12O2/c15-14(16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)
InChIKey: VLQLJPWPRYUYMK-UHFFFAOYSA-N
SMILES: OC(CC1=CC(C2=CC=CC=C2)=CC=C1)=O
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P264, P270, P301+P317, P330, 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

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 1 item

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.