2,3,3,4,4,4-hexafluoro-1-iodobut-1-ene

• ChemBase ID: 99262
• Molecular Formular: C4HF6I
• Molecular Mass: 289.9456292
• Monoisotopic Mass: 289.90271735
• SMILES: I/C=C(\F)/C(C(F)(F)F)(F)F
• Canonical SMILES: I/C=C(/C(C(F)(F)F)(F)F)\F
• InChI: InChI=1S/C4HF6I/c5-2(1-11)3(6,7)4(8,9)10/h1H
• InChIKey: DLPZAOLCBWZPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,4,4,4-hexafluoro-1-iodobut-1-ene
• IUPAC Traditional name: 2,3,3,4,4,4-hexafluoro-1-iodobut-1-ene
• Synonyms: 2,3,3,4,4,4-Hexafluoro-1-iodobut-1-ene; 1-Iodo-1H-perfluoro(but-1-ene) 97+%

Database IDs

• CAS Number: 885276-45-9
• PubChem SID: 162085546
• PubChem CID: 45933754

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8993263
• LogD (pH = 7.4): 2.8993263
• Log P: 2.8993263
• Molar Refractivity: 34.8303 cm^3
• Polarizability: 13.234557 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant