2-(4-chlorobenzoyl)-3-phenyloxirane

• ChemBase ID: 79789
• Molecular Formular: C15H11ClO2
• Molecular Mass: 258.69964
• Monoisotopic Mass: 258.04475727
• SMILES: O1C(C1c1ccccc1)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1OC1c1ccccc1
• InChI: InChI=1S/C15H11ClO2/c16-12-8-6-10(7-9-12)13(17)15-14(18-15)11-4-2-1-3-5-11/h1-9,14-15H
• InChIKey: WDBQFPCVLLFPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzoyl)-3-phenyloxirane
• IUPAC Traditional name: 2-(4-chlorobenzoyl)-3-phenyloxirane
• Synonyms: (4-chlorophenyl)(3-phenyloxiran-2-yl)methanone

Database IDs

• MDL Number: MFCD00138725
• PubChem SID: 162044552
• PubChem CID: 231109

CALCULATED PROPERTIES

• Acid pKa: 15.787591
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.785488
• LogD (pH = 7.4): 3.785488
• Log P: 3.785488
• Molar Refractivity: 69.7781 cm^3
• Polarizability: 27.320929 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true