4-(3-methoxyphenyl)benzoic acid

• ChemBase ID: 91666
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O(c1cc(ccc1)c1ccc(cc1)C(=O)O)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12O3/c1-17-13-4-2-3-12(9-13)10-5-7-11(8-6-10)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: OAMJQKDGQYAQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)benzoic acid
• IUPAC Traditional name: 4-(3-methoxyphenyl)benzoic acid
• Synonyms: 3'-Methoxy-[1,1'-biphenyl]-4-carboxylic acid; 3'-methoxybiphenyl-4-carboxylic acid

Database IDs

• CAS Number: 5783-36-8
• MDL Number: MFCD03424601
• PubChem SID: 162078365
• PubChem CID: 2759551

CALCULATED PROPERTIES

• Acid pKa: 4.0629706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6712564
• LogD (pH = 7.4): -0.0014627912
• Log P: 3.1203828
• Molar Refractivity: 64.9136 cm^3
• Polarizability: 26.127277 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant