o-Benzylbenzoic acid

HCID 11924

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Basic information

CAS: 612-35-1
Standard SMILES: O=C(O)c1ccccc1Cc1ccccc1
InChIKey: FESDHLLVLYZNFY-UHFFFAOYSA-N
Molecular formula: C14H12O2
Average molar mass: 212.24 g/mol
Monoisotopic mass: 212.08372962

Overview

O-benzylbenzoic acid has been reported in Populus tomentosa and Populus tremuloides with data available.

Names & identifiers

Preferred name: o-Benzylbenzoic acid
IUPAC: 2-benzylbenzoic acid
English name: 2-Benzylbenzoic acid
Molecular formula: C14H12O2
Molecular weight: 212.24

Names & synonyms

2-Benzylbenzoic acid612-35-1o-Benzylbenzoic acidalpha-Phenyl-o-toluic acid2-(PHENYLMETHYL)BENZOIC ACIDEINECS 210-305-2XGQ9B53P0K.ALPHA.-PHENYL-O-TOLUIC ACIDNSC-74872BENZYLBENZOIC ACID, O-Benzoic acid, 2-(phenylmethyl)-DTXSID20210104

Show more names

α-Phenyl-o-toluic acid-Phenyl-o<o-Benzylbenzoicacidα-Phenyl-o-toluicacidα-Phenyl-2-toluicacidA-PHENYL-O-TOLUIC ACIDo-Toluicacid,α-phenyl-±-Phenyl-o-toluic acid2-Benzylbenzoic acid 98%

NSC 74872.ALPHA.-PHENYL-2-TOLUIC ACIDO-DIPHENYLMETHANECARBOXYLIC ACIDO-TOLUIC ACID, .ALPHA.-PHENYL-RefChem:855203DTXCID80132595ALPHA-PHENYL-2-TOLUIC ACIDO-TOLUIC ACID, ALPHA-PHENYL-

Database identifiers

CAS: 612-35-1
PubChem CID: 11924
DTXSID: DTXSID20210104
ChEMBL: CHEMBL1879588
UNII: XGQ9B53P0K
EC Number: 210-305-2
Nikkaji: J95.771B

Properties

Computed structural properties

XLogP: 2.3
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

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 112 · 112-115 °C(lit.)
Boiling point: 312.08 °C · 312.08°C (rough estimate)
Density: 1.1035 · 1.1035 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: 100 mg/mL · DMSO : ≥ 100 mg/mL (471.14 mM)
form: Solid
pka: 4.13 · 4.13±0.36(Predicted)
color: White to off-white
InChI: 1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKey: FESDHLLVLYZNFY-UHFFFAOYSA-N
SMILES: OC(=O)c1ccccc1Cc2ccccc2
FDA UNII: 9 B53P0K · XGQ9B53P0K
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (75%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.