4-chloro-1,1,1,3,3-pentafluorobutane

• ChemBase ID: 98975
• Molecular Formular: C4H4ClF5
• Molecular Mass: 182.519576
• Monoisotopic Mass: 181.99216891
• SMILES: FC(CC(F)(F)F)(F)CCl
• Canonical SMILES: ClCC(CC(F)(F)F)(F)F
• InChI: InChI=1S/C4H4ClF5/c5-2-3(6,7)1-4(8,9)10/h1-2H2
• InChIKey: FXVNTXMAEDEPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,1,1,3,3-pentafluorobutane
• IUPAC Traditional name: 4-chloro-1,1,1,3,3-pentafluorobutane
• Synonyms: 1-Chloro-1H,1H,3H,3H-perfluorobutane; 4-Chloro-1,1,1,3,3-pentafluorobutane 97+%

Database IDs

• CAS Number: 70566-48-2
• PubChem SID: 162085286
• PubChem CID: 45075676

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6374416
• LogD (pH = 7.4): 2.6374416
• Log P: 2.6374416
• Molar Refractivity: 25.8822 cm^3
• Polarizability: 9.750771 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant