1-chloro-1,1,3,3,3-pentafluoropropan-2-one

• ChemBase ID: 94564
• Molecular Formular: C3ClF5O
• Molecular Mass: 182.476516
• Monoisotopic Mass: 181.9557834
• SMILES: O=C(C(F)(F)F)C(Cl)(F)F
• Canonical SMILES: O=C(C(Cl)(F)F)C(F)(F)F
• InChI: InChI=1S/C3ClF5O/c4-2(5,6)1(10)3(7,8)9
• InChIKey: OJUUDWYPNQALHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1,3,3,3-pentafluoropropan-2-one
• IUPAC Traditional name: chloropentafluoroacetone
• Synonyms: Chloropentafluoroacetone 97%

Database IDs

• CAS Number: 79-53-8
• MDL Number: MFCD00042218
• PubChem SID: 162081218
• PubChem CID: 6601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5776236
• LogD (pH = 7.4): 2.5776236
• Log P: 2.5776236
• Molar Refractivity: 23.05 cm^3
• Polarizability: 8.44265 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 8°C

Safety Information

• Storage Warning: Toxic

DETAILS

Apollo Scientific Ltd - PC1979

Cylinder - CGA 110 connection