2,6-bis(difluoromethyl)-4H-pyran-4-one

• ChemBase ID: 98154
• Molecular Formular: C7H4F4O2
• Molecular Mass: 196.0990728
• Monoisotopic Mass: 196.01474225
• SMILES: o1c(cc(=O)cc1C(F)F)C(F)F
• Canonical SMILES: FC(c1oc(cc(=O)c1)C(F)F)F
• InChI: InChI=1S/C7H4F4O2/c8-6(9)4-1-3(12)2-5(13-4)7(10)11/h1-2,6-7H
• InChIKey: BWIYIIBQPCMSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(difluoromethyl)-4H-pyran-4-one
• IUPAC Traditional name: 2,6-bis(difluoromethyl)pyran-4-one
• Synonyms: 2,6-Bis(difluoromethyl)-4-oxo-4H-pyran; 2,6-Bis(difluoromethyl)-4H-pyran-4-one 97%

Database IDs

• CAS Number: 847947-32-4
• PubChem SID: 162084613
• PubChem CID: 52991917

CALCULATED PROPERTIES

• Acid pKa: 19.203308
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2143805
• LogD (pH = 7.4): 1.2143805
• Log P: 1.2143805
• Molar Refractivity: 37.1973 cm^3
• Polarizability: 12.765477 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-99°C/1mm
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant