1,1-difluoropropan-2-one

• ChemBase ID: 11911
• Molecular Formular: C3H4F2O
• Molecular Mass: 94.0600664
• Monoisotopic Mass: 94.02302119
• SMILES: C(C(=O)C)(F)F
• Canonical SMILES: FC(C(=O)C)F
• InChI: InChI=1S/C3H4F2O/c1-2(6)3(4)5/h3H,1H3
• InChIKey: XHILZHAQBOLGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-difluoropropan-2-one
• IUPAC Traditional name: 1,1-difluoropropan-2-one
• Synonyms: 1,1-Difluoroacetone; 1,1-Difluoropropan-2-one; 1,1-Difluoroacetone 97%

Database IDs

• CAS Number: 431-05-0
• MDL Number: MFCD02262166
• PubChem SID: 160975218
• PubChem CID: 3494771

CALCULATED PROPERTIES

• Acid pKa: 14.0100565
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5209538
• LogD (pH = 7.4): 0.52095366
• Log P: 0.5209538
• Molar Refractivity: 16.3336 cm^3
• Polarizability: 6.142618 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46.5-46.7°C; 46.5-46.7°C/757mm
• Density: 1.164; 1.1644
• Refractive Index: 1.328; 1.3280

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%