1,1,3,3-tetrachloro-1,3-difluoropropan-2-one

• ChemBase ID: 95106
• Molecular Formular: C3Cl4F2O
• Molecular Mass: 231.8403064
• Monoisotopic Mass: 229.86713178
• SMILES: O=C(C(Cl)(F)Cl)C(Cl)(F)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)F)C(Cl)(Cl)F
• InChI: InChI=1S/C3Cl4F2O/c4-2(5,8)1(10)3(6,7)9
• InChIKey: MXYOKVCIXGJEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,3-tetrachloro-1,3-difluoropropan-2-one
• IUPAC Traditional name: 1,1,3,3-tetrachloro-1,3-difluoropropan-2-one
• Synonyms: 1,3-Difluoro-1,1,3,3-tetrachloropropan-2-one; 1,3-Difluorotetrachloroacetone 97%; sym-DIFLUORO TETRACHLORO ACETONE

Database IDs

• CAS Number: 79-51-6
• MDL Number: MFCD00018816
• PubChem SID: 162081756
• PubChem CID: 238417

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1976836
• LogD (pH = 7.4): 3.1976836
• Log P: 3.1976836
• Molar Refractivity: 37.5544 cm^3
• Polarizability: 14.137205 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118°C; 118-121°C
• Flash Point: none°C

Safety Information

• Storage Warning: Toxic

DETAILS

MP Biomedicals - 05222472

MP Biomedicals Rare Chemical collection