4-benzylbenzoic acid

• ChemBase ID: 8007
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: C(=O)(c1ccc(Cc2ccccc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C14H12O2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
• InChIKey: FPHVRPCVNPHPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylbenzoic acid
• IUPAC Traditional name: 4-benzylbenzoic acid
• Synonyms: Diphenylmethane-4-carboxylic acid

Database IDs

• CAS Number: 620-86-0
• MDL Number: MFCD00016540
• PubChem SID: 160971314
• PubChem CID: 136429

CALCULATED PROPERTIES

• Acid pKa: 4.1876416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3922346
• LogD (pH = 7.4): 0.68079567
• Log P: 3.7226226
• Molar Refractivity: 63.0514 cm^3
• Polarizability: 24.013912 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164°C

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%