4-(2-methoxyphenyl)benzoic acid

• ChemBase ID: 91663
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O(c1ccccc1c1ccc(cc1)C(=O)O)C
• Canonical SMILES: COc1ccccc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12O3/c1-17-13-5-3-2-4-12(13)10-6-8-11(9-7-10)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: YQLGXBYAHYGABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)benzoic acid
• IUPAC Traditional name: 4-(2-methoxyphenyl)benzoic acid
• Synonyms: 2'-Methoxy[1,1'-biphenyl]-4-carboxylic acid; 2'-methoxybiphenyl-4-carboxylic acid

Database IDs

• CAS Number: 5728-32-5
• MDL Number: MFCD03424600
• PubChem SID: 162078362
• PubChem CID: 2759548

CALCULATED PROPERTIES

• Acid pKa: 4.0151296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6254214
• LogD (pH = 7.4): -0.0299448
• Log P: 3.1203828
• Molar Refractivity: 64.9136 cm^3
• Polarizability: 26.129997 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-252°C

Safety Information

• Storage Warning: Irritant