1,1,2,3,3-pentafluoro-3-iodoprop-1-ene

• ChemBase ID: 9770
• Molecular Formular: C3F5I
• Molecular Mass: 257.928586
• Monoisotopic Mass: 257.8964891
• SMILES: IC(C(=C(F)F)F)(F)F
• Canonical SMILES: FC(=C(C(I)(F)F)F)F
• InChI: InChI=1S/C3F5I/c4-1(2(5)6)3(7,8)9
• InChIKey: HXUXNHPLNYUXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,3,3-pentafluoro-3-iodoprop-1-ene
• IUPAC Traditional name: 1,1,2,3,3-pentafluoro-3-iodoprop-1-ene
• Synonyms: 3-Iodopentafluoropropene-1; Perfluoroallyl iodide; 3-Iodo-1,1,2,3,3-pentafluoroprop-1-ene; Perfluoro(3-iodoprop-1-ene) 97%

Database IDs

• CAS Number: 431-65-2
• MDL Number: MFCD02093305
• PubChem SID: 160973077
• PubChem CID: 2775181

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5116
• LogD (pH = 7.4): 1.5116
• Log P: 1.5116
• Molar Refractivity: 40.8139 cm^3
• Polarizability: 11.514807 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53°C; 53.4°C
• Flash Point: none°C
• Density: 2.109
• Refractive Index: 1.389

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC3834

Useful for preparation of perfluoroallyl organometallics,Burton et al., J. Fluorine Chem., 1990,50,257