3-Phenylsalicylic acid

HCID 9348CAS 304-06-3

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cccc(-c2ccccc2)c1O
InChIKey: ZJWUEJOPKFYFQD-UHFFFAOYSA-N
Molecular formula: C13H10O3
Average molar mass: 214.22 g/mol
Monoisotopic mass: 214.06299418

Overview

structure given in first source

Names & identifiers

Preferred name: 3-Phenylsalicylic acid
IUPAC: 2-hydroxy-3-phenylbenzoic acid
English name: 3-Phenylsalicylic acid
Molecular formula: C13H10O3
Molecular weight: 214.22

Names & synonyms

3-Phenylsalicylic acid304-06-32-Hydroxy-3-phenylbenzoic acid2-hydroxybiphenyl-3-carboxylic acidm-Phenylsalicylic acid[1,1'-Biphenyl]-3-carboxylic acid, 2-hydroxy-(1,1'-Biphenyl)-3-carboxylic acid, 2-hydroxy-NSC-18863327W9W36PNSC-109101DTXSID10597872-Hydroxy(1,1'-biphenyl)-3-carboxylic acid

Show more names

m-phenylPhenylsalicylicacid3-phenyl-salicylicacim-phenylsalicylicacid3-PhenylsalicylicAcid>Salicylic acid, 3-phenyl-P**3-phenylsalicylic acid

2-Hydroxy[1,1'-biphenyl]-3-carboxylic acidHBPA acidRefChem:504996DTXCID3038191206-148-42-Hydroxy-[1,1'-biphenyl]-3-carboxylic acidUSAF DO-59SALICYLIC ACID, 3-PHENYL-

Database identifiers

CAS: 304-06-3
PubChem CID: 9348
DTXSID: DTXSID1059787
ChEMBL: CHEMBL229466
UNII: 3327W9W36P
EC Number: 206-148-4
Nikkaji: J48.325G

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 246

Physicochemical properties

Melting point: 186 °C · 186°C
Boiling point: 314.35 °C · 314.35°C (rough estimate)
Density: 1.25 · 1.2500
refractive index: 1.509 · 1.5090 (estimate)
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 2.84 · 2.84±0.10(Predicted)
color: White to Off-White
Stability: Hygroscopic
EWG's Food Scores: 1 · 1
FDA UNII: 3327 W9W36P · 3327W9W36P
EPA Substance Registry System: 1 · [1,1'-Biphenyl]-3-carboxylic acid, 2-hydroxy- (304-06-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Safety Statements: 22 · 22-24/25
RTECS: 5600000 · VO5600000
TSCA: TSCA listed
HS Code: 2918.29 · 2918.29.7500

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): 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 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

tsca: TSCA listed
rtecs: VO5600000
hs_code: 2918.29.7500
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313