2-(4-fluorobenzoyl)-3-phenyloxirane

• ChemBase ID: 93379
• Molecular Formular: C15H11FO2
• Molecular Mass: 242.2450432
• Monoisotopic Mass: 242.07430781
• SMILES: O1C(C1c1ccccc1)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)C1OC1c1ccccc1
• InChI: InChI=1S/C15H11FO2/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: XHUCGUZYMJDQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzoyl)-3-phenyloxirane
• IUPAC Traditional name: 2-(4-fluorobenzoyl)-3-phenyloxirane
• Synonyms: 4'-Fluorochalcone epoxide; 2-(4-Fluorobenzoyl)-3-phenyloxirane 98%

Database IDs

• CAS Number: 51477-11-3
• MDL Number: MFCD02094300
• PubChem SID: 162080064
• PubChem CID: 2779161

CALCULATED PROPERTIES

• Acid pKa: 15.879798
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3241453
• LogD (pH = 7.4): 3.3241453
• Log P: 3.3241453
• Molar Refractivity: 65.1897 cm^3
• Polarizability: 25.11018 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-89°C

Safety Information

• Storage Warning: Irritant