2-benzylbenzoic acid

• ChemBase ID: 89574
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: OC(=O)c1c(cccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1Cc1ccccc1
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylbenzoic acid
• IUPAC Traditional name: 2-(phenylmethyl)benzoic acid
• Synonyms: 2-Benzylbenzoic acid; α-Phenyl-o-toluic acid; 2-Carboxydiphenylmethane; alpha-Phenyl-o-toluic acid; 2-Benzylbenzoic acid; 2-苄基苯甲酸; α-苯基邻甲基苯甲酸

Database IDs

• CAS Number: 612-35-1
• EC Number: 210-305-2
• MDL Number: MFCD00002484
• PubChem SID: 162076449; 24898441
• PubChem CID: 11924

CALCULATED PROPERTIES

• Acid pKa: 3.8276143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0470936
• LogD (pH = 7.4): 0.47313985
• Log P: 3.7226226
• Molar Refractivity: 63.0514 cm^3
• Polarizability: 24.014896 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115 °C(lit.); 112-115°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2C6H4CO2H

DETAILS

Sigma Aldrich - P36657

Packaging
10 g in glass bottle