2,3-dichloro-1,1,1,4,4,4-hexafluorobutane

• ChemBase ID: 8934
• Molecular Formular: C4H2Cl2F6
• Molecular Mass: 234.9550992
• Monoisotopic Mass: 233.94377474
• SMILES: C(C(C(C(F)(F)F)Cl)Cl)(F)(F)F
• Canonical SMILES: ClC(C(F)(F)F)C(C(F)(F)F)Cl
• InChI: InChI=1S/C4H2Cl2F6/c5-1(3(7,8)9)2(6)4(10,11)12/h1-2H
• InChIKey: DRNMSWBRUAIIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-1,1,1,4,4,4-hexafluorobutane
• IUPAC Traditional name: 2,3-dichloro-1,1,1,4,4,4-hexafluorobutane
• Synonyms: 2,3-Dichloro-1,1,1,4,4,4-hexafluorobutane; 2,3-Dichloro-1,1,1,4,4,4-hexafluorobutane 97%

Database IDs

• CAS Number: 384-54-3
• MDL Number: MFCD02093296
• PubChem SID: 160972241
• PubChem CID: 2774025

CALCULATED PROPERTIES

• Acid pKa: 19.00286
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5302312
• LogD (pH = 7.4): 3.5302312
• Log P: 3.5302312
• Molar Refractivity: 30.8962 cm^3
• Polarizability: 11.844169 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-84°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false