1,3-difluoropropan-2-one

• ChemBase ID: 51939
• Molecular Formular: C3H4F2O
• Molecular Mass: 94.0600664
• Monoisotopic Mass: 94.02302119
• SMILES: C(C(=O)CF)F
• Canonical SMILES: FCC(=O)CF
• InChI: InChI=1S/C3H4F2O/c4-1-3(6)2-5/h1-2H2
• InChIKey: HKIPCXRNASWFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoropropan-2-one
• IUPAC Traditional name: 1,3-difluoropropan-2-one
• Synonyms: 1,3-Difluoroacetone; 1,3-Difluoropropan-2-one; 1,3-Difluoroacetone 98%; 1,3-Difluoropropanone; 1,3-Difluoroacetone; 1,3-二氟丙酮

Database IDs

• CAS Number: 453-14-5
• MDL Number: MFCD07368665
• PubChem SID: 162056702
• PubChem CID: 228397

CALCULATED PROPERTIES

• Acid pKa: 14.256637
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.25396726
• LogD (pH = 7.4): 0.2539672
• Log P: 0.25396726
• Molar Refractivity: 16.215 cm^3
• Polarizability: 6.136514 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-102°C; 101-102°C

Safety Information

• Storage Warning: Flammable/Store under Argon; IRRITANT, FLAMMABLE
• European Hazard Symbols: Toxic (T)
• UN Number: UN2929
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 10-23/24/25
• Safety Statements: 27-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H301-H311-H331-H226
• GHS Precautionary statements: P280H-P361-P309-P310

Product Information

• Purity: 98%