4-(3-methoxybenzoyl)benzoic acid

• ChemBase ID: 172882
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: c1(cccc(c1)C(=O)c1ccc(cc1)C(=O)O)OC
• Canonical SMILES: COc1cccc(c1)C(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H12O4/c1-19-13-4-2-3-12(9-13)14(16)10-5-7-11(8-6-10)15(17)18/h2-9H,1H3,(H,17,18)
• InChIKey: XMCMXNDLBJCBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxybenzoyl)benzoic acid
• IUPAC Traditional name: 4-(3-methoxybenzoyl)benzoic acid
• Synonyms: 4-(3'-Methoxybenzoyl)benzoic Acid

Database IDs

• CAS Number: 156727-76-3
• PubChem SID: 164228792
• PubChem CID: 10060947

CALCULATED PROPERTIES

• Acid pKa: 3.7563407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1881386
• LogD (pH = 7.4): -0.3493792
• Log P: 2.9325106
• Molar Refractivity: 70.3529 cm^3
• Polarizability: 26.821058 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 168-170°C