1,1,1-trichloro-2,2,4,4,4-pentafluorobutane

• ChemBase ID: 98973
• Molecular Formular: C4H2Cl3F5
• Molecular Mass: 251.409696
• Monoisotopic Mass: 249.9142242
• SMILES: ClC(C(CC(F)(F)F)(F)F)(Cl)Cl
• Canonical SMILES: FC(CC(C(Cl)(Cl)Cl)(F)F)(F)F
• InChI: InChI=1S/C4H2Cl3F5/c5-4(6,7)2(8,9)1-3(10,11)12/h1H2
• InChIKey: PBTBFYFONKOINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trichloro-2,2,4,4,4-pentafluorobutane
• IUPAC Traditional name: 1,1,1-trichloro-2,2,4,4,4-pentafluorobutane
• Synonyms: 1,1,1,3,3-Pentafluoro-4,4,4-trichlorobutane; 2,2,4,4,4-Pentafluoro-1,1,1-trichlorobutane 97+%

Database IDs

• CAS Number: 380-63-2
• PubChem SID: 162085284
• PubChem CID: 45075651

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5406427
• LogD (pH = 7.4): 3.5406427
• Log P: 3.5406427
• Molar Refractivity: 36.4934 cm^3
• Polarizability: 13.735267 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant