hexafluoropropan-2-one hydrate

• ChemBase ID: 109553
• Molecular Formular: C3H2F6O2
• Molecular Mass: 184.0371992
• Monoisotopic Mass: 183.99589862
• SMILES: O.FC(F)(F)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C(F)(F)F.O
• InChI: InChI=1S/C3F6O.H2O/c4-2(5,6)1(10)3(7,8)9;/h;1H2
• InChIKey: HEBNOKIGWWEWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexafluoropropan-2-one hydrate
• IUPAC Traditional name: hexafluoroacetone hydrate
• Synonyms: HEXAFLUOROACETONE HYDRATE

Database IDs

• CAS Number: 34202-69-2
• PubChem SID: 162095704
• PubChem CID: 61525

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.370937
• LogD (pH = 7.4): 2.370937
• Log P: 2.370937
• Molar Refractivity: 18.2152 cm^3
• Polarizability: 6.654775 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UC2700000
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:25-27
• Safety Statements: S:28-29-36/37/39-45

DETAILS

MP Biomedicals - 05211567

MP Biomedicals Rare Chemical collection