2-acetylphenyl benzoate

• ChemBase ID: 277947
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: C(=O)(Oc1c(C(=O)C)cccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1ccccc1C(=O)C
• InChI: InChI=1S/C15H12O3/c1-11(16)13-9-5-6-10-14(13)18-15(17)12-7-3-2-4-8-12/h2-10H,1H3
• InChIKey: UEVPPUDQJRWOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetylphenyl benzoate
• IUPAC Traditional name: 2-acetylphenyl benzoate
• Synonyms: 2-acetylphenyl benzoate

Database IDs

• MDL Number: MFCD00017235
• PubChem SID: 164333857
• PubChem CID: 77627

CALCULATED PROPERTIES

• Acid pKa: 15.441312
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1923287
• LogD (pH = 7.4): 3.1923287
• Log P: 3.1923287
• Molar Refractivity: 68.2637 cm^3
• Polarizability: 26.212645 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.36

Product Information

• Purity: 95%