2-(3-methylphenyl)benzoic acid

• ChemBase ID: 91706
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: OC(=O)c1c(cccc1)c1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H12O2/c1-10-5-4-6-11(9-10)12-7-2-3-8-13(12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: OISTUEPTMQFDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)benzoic acid
• IUPAC Traditional name: 2-(3-methylphenyl)benzoic acid
• Synonyms: 2-Carboxy-3'-methylbiphenyl; 2-(3-Methylphenyl)benzoic acid; 3'-Methyl-[1,1'-biphenyl]-2-carboxylic acid; 3'-methylbiphenyl-2-carboxylic acid; 3'-methyl-1,1'-biphenyl-2-carboxylic acid

Database IDs

• CAS Number: 107412-71-5
• MDL Number: MFCD04039113
• PubChem SID: 162078405
• PubChem CID: 4321321

CALCULATED PROPERTIES

• Acid pKa: 3.6800647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9734106
• LogD (pH = 7.4): 0.47808027
• Log P: 3.7914755
• Molar Refractivity: 63.4916 cm^3
• Polarizability: 25.412706 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97°C
• Hydrophobicity(logP): 3.392

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%