2-(2-chlorophenyl)-3-(4-fluorobenzoyl)oxirane

• ChemBase ID: 93375
• Molecular Formular: C15H10ClFO2
• Molecular Mass: 276.6901032
• Monoisotopic Mass: 276.03533546
• SMILES: O1C(C1c1c(cccc1)Cl)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)C1OC1c1ccccc1Cl
• InChI: InChI=1S/C15H10ClFO2/c16-12-4-2-1-3-11(12)14-15(19-14)13(18)9-5-7-10(17)8-6-9/h1-8,14-15H
• InChIKey: PXRNXFWVULYKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-3-(4-fluorobenzoyl)oxirane
• IUPAC Traditional name: 2-(2-chlorophenyl)-3-(4-fluorobenzoyl)oxirane
• Synonyms: 2-Chloro-4'-fluorochalcone epoxide; 2-(2-Chlorophenyl)-3-(4-fluorobenzoyl)oxirane 98%

Database IDs

• MDL Number: MFCD02094301
• PubChem SID: 162080060
• PubChem CID: 2779157

CALCULATED PROPERTIES

• Acid pKa: 15.453087
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.92819
• LogD (pH = 7.4): 3.92819
• Log P: 3.92819
• Molar Refractivity: 69.9945 cm^3
• Polarizability: 27.017208 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C