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

• ChemBase ID: 97578
• Molecular Formular: C4Cl4F6
• Molecular Mass: 303.8452192
• Monoisotopic Mass: 301.86583004
• SMILES: ClC(C(C(C(F)(Cl)Cl)(F)F)(Cl)F)(F)F
• Canonical SMILES: FC(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)Cl
• InChI: InChI=1S/C4Cl4F6/c5-1(9,4(8,13)14)2(10,11)3(6,7)12
• InChIKey: CMVFABYKWZDQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 423-38-1
• MDL Number: MFCD00042595
• PubChem SID: 162084177
• PubChem CID: 79003

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.53649
• LogD (pH = 7.4): 4.53649
• Log P: 4.53649
• Molar Refractivity: 41.6281 cm^3
• Polarizability: 15.8293 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-134°C
• Flash Point: none°C
• Density: 1.736
• Refractive Index: 1.382

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC4798

Isomer ratio 80% 1,1,3,4- / 20% 1,1,4,4-