4,4-dichloro-1,1,1,3,3-pentafluorobutane

• ChemBase ID: 98974
• Molecular Formular: C4H3Cl2F5
• Molecular Mass: 216.964636
• Monoisotopic Mass: 215.95319656
• SMILES: FC(CC(C(Cl)Cl)(F)F)(F)F
• Canonical SMILES: ClC(C(CC(F)(F)F)(F)F)Cl
• InChI: InChI=1S/C4H3Cl2F5/c5-2(6)3(7,8)1-4(9,10)11/h2H,1H2
• InChIKey: AMKQXWMMSDACQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dichloro-1,1,1,3,3-pentafluorobutane
• IUPAC Traditional name: 4,4-dichloro-1,1,1,3,3-pentafluorobutane
• Synonyms: 4,4-Dichloro-2H,2H,4H-perfluorobutane; 4,4-Dichloro-1,1,1,3,3-pentafluorobutane 95+%

Database IDs

• CAS Number: 70566-51-7
• PubChem SID: 162085285
• PubChem CID: 45075671

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0352755
• LogD (pH = 7.4): 3.0352755
• Log P: 3.0352755
• Molar Refractivity: 30.9363 cm^3
• Polarizability: 11.737453 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant