1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one

• ChemBase ID: 94879
• Molecular Formular: C3Cl2F4O
• Molecular Mass: 198.9311128
• Monoisotopic Mass: 197.92623286
• SMILES: O=C(C(Cl)(F)F)C(Cl)(F)F
• Canonical SMILES: O=C(C(Cl)(F)F)C(Cl)(F)F
• InChI: InChI=1S/C3Cl2F4O/c4-2(6,7)1(10)3(5,8)9
• InChIKey: QRKKTXWUDLJYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one
• IUPAC Traditional name: 1,3-dichlorotetrafluoroacetone
• Synonyms: 1,3-Dichlorotetrafluoroacetone 98%

Database IDs

• CAS Number: 127-21-9
• MDL Number: MFCD00000776
• PubChem SID: 162081533
• PubChem CID: 31376

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7843103
• LogD (pH = 7.4): 2.7843103
• Log P: 2.7843103
• Molar Refractivity: 27.8848 cm^3
• Polarizability: 10.297181 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45°C
• Flash Point: none°C
• Density: 1.52
• Refractive Index: 1.33

Safety Information

• Storage Warning: Toxic