4-(2-methylphenyl)benzoic acid

• ChemBase ID: 91705
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: O=C(c1ccc(cc1)c1ccccc1C)O
• Canonical SMILES: Cc1ccccc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12O2/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: NDNIPPKLIDCYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenyl)benzoic acid
• IUPAC Traditional name: 4-(2-methylphenyl)benzoic acid
• Synonyms: 4-Carboxy-2'-methylbiphenyl; 4-(2-Methylphenyl)benzoic acid; 2-(4-Carboxyphenyl)toluene; 2'-Methyl-[1,1'-biphenyl]-4-carboxylic acid; 2'-methylbiphenyl-4-carboxylic acid

Database IDs

• CAS Number: 5748-43-6
• MDL Number: MFCD03424591
• PubChem SID: 162078404
• PubChem CID: 2759815

CALCULATED PROPERTIES

• Acid pKa: 4.0710607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.350087
• LogD (pH = 7.4): 0.67457086
• Log P: 3.7914755
• Molar Refractivity: 63.4916 cm^3
• Polarizability: 25.408148 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant