methyl 2-(3-benzoylphenyl)acetate

• ChemBase ID: 166472
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c1cccc(c1)C(=O)c1cccc(c1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cccc(c1)C(=O)c1ccccc1
• InChI: InChI=1S/C16H14O3/c1-19-15(17)11-12-6-5-9-14(10-12)16(18)13-7-3-2-4-8-13/h2-10H,11H2,1H3
• InChIKey: QTXILVCSTXQKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-benzoylphenyl)acetate
• IUPAC Traditional name: methyl 2-(3-benzoylphenyl)acetate
• Synonyms: 3-Benzoyl-benzeneacetic Acid Methyl Ester; (m-Benzoylphenyl)acetic Acid Methyl Ester; Methyl (3-Benzoylphenyl)acetate; Desmethyl Ketoprofen Methyl Ester

Database IDs

• CAS Number: 24021-44-1
• PubChem SID: 162260605
• PubChem CID: 10634678

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2162411
• LogD (pH = 7.4): 3.2162411
• Log P: 3.2162411
• Molar Refractivity: 72.7102 cm^3
• Polarizability: 28.262653 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Dark Yellow Oil

DETAILS

Toronto Research Chemicals - D291850

Ketoprofen intermediate.