2,2-dichloro-1,1,1,4,4,4-hexafluorobutane

• ChemBase ID: 8935
• Molecular Formular: C4H2Cl2F6
• Molecular Mass: 234.9550992
• Monoisotopic Mass: 233.94377474
• SMILES: C(CC(C(F)(F)F)(Cl)Cl)(F)(F)F
• Canonical SMILES: FC(CC(C(F)(F)F)(Cl)Cl)(F)F
• InChI: InChI=1S/C4H2Cl2F6/c5-2(6,4(10,11)12)1-3(7,8)9/h1H2
• InChIKey: AOERTVADMVAHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-1,1,1,4,4,4-hexafluorobutane
• IUPAC Traditional name: 2,2-dichloro-1,1,1,4,4,4-hexafluorobutane
• Synonyms: 2,2-Dichloro-1,1,1,4,4,4-hexafluorobutane; 2,2-Dichloro-1,1,1,4,4,4-hexafluorobutane 97%

Database IDs

• CAS Number: 162462-08-0
• MDL Number: MFCD01320732
• PubChem SID: 160972242
• PubChem CID: 2736833

CALCULATED PROPERTIES

• Polarizability: 11.852187 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6800663
• LogD (pH = 7.4): 3.6800663
• Log P: 3.6800663
• Molar Refractivity: 31.826 cm^3

PROPERTIES

Physical Property

• Boiling Point: 75-76°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%