4-(4-methoxyphenyl)benzoic acid

• ChemBase ID: 42508
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: C(=O)(c1ccc(c2ccc(cc2)OC)cc1)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12O3/c1-17-13-8-6-11(7-9-13)10-2-4-12(5-3-10)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: FDPKGXQCDURRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 725-14-4
• MDL Number: MFCD00185792
• PubChem SID: 162047271
• PubChem CID: 2759552

CALCULATED PROPERTIES

• Acid pKa: 4.079943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6874855
• LogD (pH = 7.4): 0.008944246
• Log P: 3.1203828
• Molar Refractivity: 64.9136 cm^3
• Polarizability: 26.124422 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 256 °C; 253-256°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%