1,1,1,4,4,4-hexafluoro-2-iodobutane

• ChemBase ID: 97430
• Molecular Formular: C4H3F6I
• Molecular Mass: 291.9615092
• Monoisotopic Mass: 291.91836742
• SMILES: FC(F)(C(I)CC(F)(F)F)F
• Canonical SMILES: IC(C(F)(F)F)CC(F)(F)F
• InChI: InChI=1S/C4H3F6I/c5-3(6,7)1-2(11)4(8,9)10/h2H,1H2
• InChIKey: WJQPGXHOQNCFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,4,4,4-hexafluoro-2-iodobutane
• IUPAC Traditional name: 1,1,1,4,4,4-hexafluoro-2-iodobutane
• Synonyms: 2-Iodo-1,1,1,4,4,4-hexafluorobutane 97%

Database IDs

• CAS Number: 453-39-4
• MDL Number: MFCD08458098
• PubChem SID: 162084037
• PubChem CID: 44717529

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1966054
• LogD (pH = 7.4): 3.1966054
• Log P: 3.1966054
• Molar Refractivity: 34.5413 cm^3
• Polarizability: 13.47713 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87.5-88°C

Safety Information

• Storage Warning: Irritant