1,1,3-trichloro-1,3,3-trifluoropropan-2-one

• ChemBase ID: 99408
• Molecular Formular: C3Cl3F3O
• Molecular Mass: 215.3857096
• Monoisotopic Mass: 213.89668232
• SMILES: ClC(F)(Cl)C(=O)C(F)(Cl)F
• Canonical SMILES: O=C(C(Cl)(Cl)F)C(Cl)(F)F
• InChI: InChI=1S/C3Cl3F3O/c4-2(5,7)1(10)3(6,8)9
• InChIKey: QCVAFEQJWDOJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-trichloro-1,3,3-trifluoropropan-2-one
• IUPAC Traditional name: 1,1,3-trichloro-1,3,3-trifluoropropan-2-one
• Synonyms: 1,1,3-Trichlorotrifluoroacetone 97%

Database IDs

• CAS Number: 79-52-7
• MDL Number: MFCD00039321
• PubChem SID: 162085676
• PubChem CID: 66233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9909968
• LogD (pH = 7.4): 2.9909968
• Log P: 2.9909968
• Molar Refractivity: 32.7196 cm^3
• Polarizability: 12.197267 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85°C
• Refractive Index: 1.386

Safety Information

• Storage Warning: Corrosive