2-(4-methoxybenzoyl)benzoic acid

• ChemBase ID: 11204
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: c1(C(=O)c2ccc(cc2)OC)c(C(=O)O)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H12O4/c1-19-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)
• InChIKey: UIUCGMLLTRXRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzoyl)benzoic acid
• IUPAC Traditional name: 2-(4-methoxybenzoyl)benzoic acid
• Synonyms: 2-(4-Methoxybenzoyl)benzenecarboxylic acid; 2-[(4-Methoxyphenyl)carbonyl]benzoic acid; 2-(4-Methoxybenzoyl)benzoic acid; 4'-(Hydroxymethyl)benzophenone-2-carboxylic acid; 2-(4-methoxybenzoyl)benzoic acid

Database IDs

• CAS Number: 1151-15-1
• MDL Number: MFCD00278217
• PubChem SID: 160974511
• PubChem CID: 231963

CALCULATED PROPERTIES

• Acid pKa: 3.493679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9347597
• LogD (pH = 7.4): -0.44475302
• Log P: 2.9325106
• Molar Refractivity: 70.3529 cm^3
• Polarizability: 26.822548 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 148 °C; 147 - 149°C; 147-148°C
• Hydrophobicity(logP): 2.453

Safety Information

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

Product Information

• Purity: >95%; 95%