4-bromo-1,1,1,3,3-pentafluorobutane

• ChemBase ID: 99680
• Molecular Formular: C4H4BrF5
• Molecular Mass: 226.970576
• Monoisotopic Mass: 225.94165323
• SMILES: FC(CC(F)(F)CBr)(F)F
• Canonical SMILES: BrCC(CC(F)(F)F)(F)F
• InChI: InChI=1S/C4H4BrF5/c5-2-3(6,7)1-4(8,9)10/h1-2H2
• InChIKey: SEXSQRQVHMOLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,1,1,3,3-pentafluorobutane
• IUPAC Traditional name: 4-bromo-1,1,1,3,3-pentafluorobutane
• Synonyms: 2,2,4,4,4-Pentafluorobutyl bromide; 4-Bromo-1,1,1,3,3-pentafluorobutane 97%

Database IDs

• CAS Number: 933600-79-4
• MDL Number: MFCD08460470
• PubChem SID: 162085937
• PubChem CID: 44717690

CALCULATED PROPERTIES

• Log P: 2.7332795
• Molar Refractivity: 28.8657 cm^3
• Polarizability: 11.033738 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): 2.7332795
• LogD (pH = 7.4): 2.7332795

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive