2,2,4-trichloro-1,1,1-trifluorobutane

• ChemBase ID: 93613
• Molecular Formular: C4H4Cl3F3
• Molecular Mass: 215.4287696
• Monoisotopic Mass: 213.93306783
• SMILES: FC(C(Cl)(CCCl)Cl)(F)F
• Canonical SMILES: ClCCC(C(F)(F)F)(Cl)Cl
• InChI: InChI=1S/C4H4Cl3F3/c5-2-1-3(6,7)4(8,9)10/h1-2H2
• InChIKey: VLBOQTAXLMLIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trichloro-1,1,1-trifluorobutane
• IUPAC Traditional name: 2,2,4-trichloro-1,1,1-trifluorobutane
• Synonyms: 2,2,4-Trichloro-1,1,1-trifluorobutane

Database IDs

• CAS Number: 175401-04-4
• MDL Number: MFCD00077598
• PubChem SID: 162080298
• PubChem CID: 2782623

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6289113
• LogD (pH = 7.4): 3.6289113
• Log P: 3.6289113
• Molar Refractivity: 35.7192 cm^3
• Polarizability: 13.60313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55°C/85mm

Safety Information

• Storage Warning: Irritant