(1Z)-1,2,3,4,4,4-hexafluoro-1-iodo-3-(trifluoromethyl)but-1-ene

• ChemBase ID: 11992
• Molecular Formular: C5F9I
• Molecular Mass: 357.9435988
• Monoisotopic Mass: 357.89010198
• SMILES: C(C(/C(=C(/I)\F)/F)(C(F)(F)F)F)(F)(F)F
• Canonical SMILES: F/C(=C(\C(C(F)(F)F)(C(F)(F)F)F)/F)/I
• InChI: InChI=1S/C5F9I/c6-1(2(7)15)3(8,4(9,10)11)5(12,13)14/b2-1-
• InChIKey: KVLZYXPNBHIUMY-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-1,2,3,4,4,4-hexafluoro-1-iodo-3-(trifluoromethyl)but-1-ene; 1,2,3,4,4,4-hexafluoro-1-iodo-3-(trifluoromethyl)but-1-ene
• IUPAC Traditional name: (1Z)-1,2,3,4,4,4-hexafluoro-1-iodo-3-(trifluoromethyl)but-1-ene; 1,2,3,4,4,4-hexafluoro-1-iodo-3-(trifluoromethyl)but-1-ene
• Synonyms: 1-Iodononafluoro(3-methylbut-1-ene); Hexafluoro-3-(trifluoromethyl)-1-iodobut-1-ene

Database IDs

• CAS Number: 105774-97-8; 167026-90-6
• MDL Number: MFCD00155864; MFCD01075277
• PubChem SID: 160975299
• PubChem CID: 2775057

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9735582
• LogD (pH = 7.4): 3.9735582
• Log P: 3.9735582
• Molar Refractivity: 48.2386 cm^3
• Polarizability: 15.306142 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-93°C

Safety Information

• Storage Warning: Irritant; IRRITANT, LIGHT SENSITIVE
• TSCA Listed: false

Product Information

• Purity: 97%