(1,1'-Biphenyl)-3-carboxylic acid

HCID 12854

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Basic information

CAS: 716-76-7
Standard SMILES: O=C(O)c1cccc(-c2ccccc2)c1
InChIKey: XNLWJFYYOIRPIO-UHFFFAOYSA-N
Molecular formula: C13H10O2
Average molar mass: 198.22 g/mol
Monoisotopic mass: 198.06807956

Overview

structure in first source

Names & identifiers

Preferred name: (1,1'-Biphenyl)-3-carboxylic acid
IUPAC: 3-phenylbenzoic acid
English name: 3-Biphenylcarboxylic acid
Molecular formula: C13H10O2
Molecular weight: 198.22

Names & synonyms

Biphenyl-3-carboxylic acid716-76-73-phenylbenzoic acid[1,1'-Biphenyl]-3-carboxylic acid(1,1'-Biphenyl)-3-carboxylic acidNSC-178898NSC-408030W48UX3L48ZDTXSID40221833RefChem:119910DTXCID70144324671-702-8

Show more names

3-Biphenylcarboxylic acid3-Phenylbenzoic acid-3-carboxyLCHEMBRDG-BB 4002957RARECHEM AL BO 0863m-Phenylbenzoic acid3-Biphenylcarboxylicaci3-Biphenylcarboxylic acid,97%

3-BIPHENYLCARBOXYLIC ACIDDiphenyl-3-carboxylic acid1,1'-biphenyl-3-carboxylic acidMFCD000458463-biphenyl carboxylic acidSCHEMBL250880CHEMBL1232341,1'-Biphenyl, 3-carboxy acid

Database identifiers

CAS: 716-76-7
PubChem CID: 12854
DTXSID: DTXSID40221833
ChEMBL: CHEMBL123234
UNII: W48UX3L48Z
EC Number: 671-702-8
Nikkaji: J55.476F

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 219

Physicochemical properties

Melting point: 164 · 164-169 °C
Boiling point: 107 °C · 107 °C(Press: 2 Torr)
Density: 1.185 · 1.185±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 4.14 · 4.14±0.10(Predicted)
form: Crystalline Powder
color: Off-white to beige
Water Solubility: Insoluble
InChI: InChI=1S/C13H10O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,14,15)
InChIKey: XNLWJFYYOIRPIO-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)=CC=CC(C(O)=O)=C1
CAS DataBase Reference: 716 · 716-76-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 48 UX3L48Z · W48UX3L48Z
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 301 · P301+P312+P330-P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-51/53-36-22
Safety Statements: 37 · 37/39-26-61-53
RIDADR: 3077 · UN 3077 9 / PGIII
WGK Germany: 3 · 3
RTECS: 3100000 · TY3100000
HazardClass: IRRITANT
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.3%)

Safety data

wgk: 3
rtecs: TY3100000
ridadr: UN 3077 9 / PGIII
hs_code: 29163990
risk_code: 36/37/38-51/53-36-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 37/39-26-61-53
hazard_class: IRRITANT
Hazard statements: H302-H319
Precautionary statements: P301+P312+P330-P305+P351+P338

Chemistry & industry

Applications

Uses3-Biphenylcarboxylic Acid is a ortho-substituted biphenyl with inhibitory effect on glyceride synthesis. 3-Biphenylcarboxylic Acid is an anlogue of Diflusinal (D445751) and shows allosteric modulatory effects.