2,2-difluoro-1-phenylethan-1-one

• ChemBase ID: 15300
• Molecular Formular: C8H6F2O
• Molecular Mass: 156.1294464
• Monoisotopic Mass: 156.03867125
• SMILES: C(=O)(C(F)F)c1ccccc1
• Canonical SMILES: FC(C(=O)c1ccccc1)F
• InChI: InChI=1S/C8H6F2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,8H
• InChIKey: OLYKCPDTXVZOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-1-phenylethan-1-one
• IUPAC Traditional name: 2,2-difluoro-1-phenylethanone
• Synonyms: α,α-Difluoroacetophenone; 2,2-Difluoro-1-phenylethan-1-one; 2,2-Difluoroacetophenone 97%; 2,2-Difluoroacetophenone; 2,2-二氟苯乙酮

Database IDs

• CAS Number: 395-01-7
• MDL Number: MFCD06246879
• PubChem SID: 160978607
• PubChem CID: 273286

CALCULATED PROPERTIES

• Acid pKa: 18.432856
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9455673
• LogD (pH = 7.4): 1.9455673
• Log P: 1.9455673
• Molar Refractivity: 36.5996 cm^3
• Polarizability: 13.56762 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C; 9°C
• Boiling Point: 53-54°C/12mm; 63-65°C/11mm
• Refractive Index: 1.4955

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%