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

• ChemBase ID: 8822
• Molecular Formular: C4Cl4F6
• Molecular Mass: 303.8452192
• Monoisotopic Mass: 301.86583004
• SMILES: C(C(C(C(F)(F)F)(Cl)Cl)(Cl)Cl)(F)(F)F
• Canonical SMILES: ClC(C(C(F)(F)F)(Cl)Cl)(C(F)(F)F)Cl
• InChI: InChI=1S/C4Cl4F6/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
• InChIKey: BZBLUUDREZEDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrachloro-1,1,1,4,4,4-hexafluorobutane
• IUPAC Traditional name: 2,2,3,3-tetrachloro-1,1,1,4,4,4-hexafluorobutane
• Synonyms: Hexafluoro-2,2,3,3-tetrachlorobutane; Hexafluoro-2,2,3,3-tetrachlorobutane 95%; 1,1,1,4,4,4-HEXAFLUOROTETRACHLOROBUTANE

Database IDs

• CAS Number: 375-34-8
• MDL Number: MFCD00042088
• PubChem SID: 160972129
• PubChem CID: 67811

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2167115
• LogD (pH = 7.4): 5.2167115
• Log P: 5.2167115
• Molar Refractivity: 41.8792 cm^3
• Polarizability: 15.814854 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 83-84°C
• Boiling Point: 131-133°C
• Flash Point: none°C
• Density: 1.76; 1.760

Safety Information

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

Product Information

• Purity: 99%