4-(3-methylphenyl)benzoic acid

• ChemBase ID: 91708
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: OC(=O)c1ccc(cc1)c1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12O2/c1-10-3-2-4-13(9-10)11-5-7-12(8-6-11)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: CVFLWXCNPWFJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)benzoic acid
• IUPAC Traditional name: 4-(3-methylphenyl)benzoic acid
• Synonyms: 4-(3-Methylphenyl)benzoic acid; 3-(4-Carboxyphenyl)toluene; 4-Carboxy-3'-methylbiphenyl; 3'-Methyl-[1,1'-biphenyl]-4-carboxylic acid; 3'-methylbiphenyl-4-carboxylic acid

Database IDs

• CAS Number: 5728-33-6
• MDL Number: MFCD03424590
• PubChem SID: 162078407
• PubChem CID: 2759816

CALCULATED PROPERTIES

• Acid pKa: 4.071224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3502433
• LogD (pH = 7.4): 0.6746711
• Log P: 3.7914755
• Molar Refractivity: 63.4916 cm^3
• Polarizability: 25.408354 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant