1,2-dichloro-1,1,4,4,4-pentafluorobutane

• ChemBase ID: 99668
• Molecular Formular: C4H3Cl2F5
• Molecular Mass: 216.964636
• Monoisotopic Mass: 215.95319656
• SMILES: ClC(F)(C(CC(F)(F)F)Cl)F
• Canonical SMILES: ClC(C(Cl)(F)F)CC(F)(F)F
• InChI: InChI=1S/C4H3Cl2F5/c5-2(4(6,10)11)1-3(7,8)9/h2H,1H2
• InChIKey: FTPHAWKOBMZSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 153083-94-4
• PubChem SID: 162085927
• PubChem CID: 11117473

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.096148
• LogD (pH = 7.4): 3.096148
• Log P: 3.096148
• Molar Refractivity: 31.1693 cm^3
• Polarizability: 11.747482 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant