4-[4-(methoxycarbonyl)phenyl]benzoic acid

• ChemBase ID: 261714
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(=O)(c1ccc(c2ccc(C(=O)OC)cc2)cc1)O
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H12O4/c1-19-15(18)13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(16)17/h2-9H,1H3,(H,16,17)
• InChIKey: LIKHRLCRYVOFEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(methoxycarbonyl)phenyl]benzoic acid
• IUPAC Traditional name: 4-[4-(methoxycarbonyl)phenyl]benzoic acid
• Synonyms: 4-[4-(methoxycarbonyl)phenyl]benzoic acid

Database IDs

• MDL Number: MFCD00723703
• PubChem SID: 164317624
• PubChem CID: 14250826

CALCULATED PROPERTIES

• Acid pKa: 4.0574217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.827095
• LogD (pH = 7.4): 0.15631714
• Log P: 3.281531
• Molar Refractivity: 70.4757 cm^3
• Polarizability: 28.013882 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 - 302°C
• Hydrophobicity(logP): 3.778

Product Information

• Purity: 95%