1,2,3,4-tetrachloro-1,1,2,3,4,4-hexafluorobutane

• ChemBase ID: 8821
• Molecular Formular: C4Cl4F6
• Molecular Mass: 303.8452192
• Monoisotopic Mass: 301.86583004
• SMILES: FC(C(C(C(Cl)(F)F)(Cl)F)(F)Cl)(Cl)F
• Canonical SMILES: FC(C(C(Cl)(F)F)(Cl)F)(C(Cl)(F)F)Cl
• InChI: InChI=1S/C4Cl4F6/c5-1(9,3(7,11)12)2(6,10)4(8,13)14
• InChIKey: IRHYACQPDDXBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrachloro-1,1,2,3,4,4-hexafluorobutane
• IUPAC Traditional name: 1,2,3,4-tetrachloro-1,1,2,3,4,4-hexafluorobutane
• Synonyms: Hexafluoro-1,2,3,4-tetrachlorobutane; Hexafluoro-1,2,3,4-tetrachlorobutane 97%

Database IDs

• CAS Number: 375-45-1
• MDL Number: MFCD00040135
• PubChem SID: 160972128
• PubChem CID: 559240

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7632303
• LogD (pH = 7.4): 4.7632303
• Log P: 4.7632303
• Molar Refractivity: 41.7118 cm^3
• Polarizability: 15.830913 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134-135°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false