2-fluoro-1-phenylethan-1-one

• ChemBase ID: 99891
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: O=C(c1ccccc1)CF
• Canonical SMILES: FCC(=O)c1ccccc1
• InChI: InChI=1S/C8H7FO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: YOMBUJAFGMOIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-phenylethan-1-one
• IUPAC Traditional name: fluoromethyl phenyl ketone
• Synonyms: 2-Fluoroacetophenone; 2-Fluoro-1-phenylethan-1-one; Phenacyl fluoride

Database IDs

• CAS Number: 450-95-3
• MDL Number: MFCD08461612
• PubChem SID: 162086138
• PubChem CID: 9947

CALCULATED PROPERTIES

• Acid pKa: 17.886246
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.604737
• LogD (pH = 7.4): 1.604737
• Log P: 1.604737
• Molar Refractivity: 36.4709 cm^3
• Polarizability: 13.758624 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-27°C
• Boiling Point: 61.5-64.4°C/1.3mm
• Flash Point: 75°C

Safety Information

• Storage Warning: Corrosive