1,1,2-trifluoro-4-iodobut-1-ene

• ChemBase ID: 93545
• Molecular Formular: C4H4F3I
• Molecular Mass: 235.9742396
• Monoisotopic Mass: 235.93098279
• SMILES: ICCC(=C(F)F)F
• Canonical SMILES: ICCC(=C(F)F)F
• InChI: InChI=1S/C4H4F3I/c5-3(1-2-8)4(6)7/h1-2H2
• InChIKey: XVDLQOLNANINDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trifluoro-4-iodobut-1-ene
• IUPAC Traditional name: 1,1,2-trifluoro-4-iodobut-1-ene
• Synonyms: 4-Iodo-1,1,2-trifluorobut-1-ene

Database IDs

• CAS Number: 401-52-5
• MDL Number: MFCD07784215
• PubChem SID: 162080230
• PubChem CID: 19866008

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1975677
• LogD (pH = 7.4): 2.1975677
• Log P: 2.1975677
• Molar Refractivity: 44.83 cm^3
• Polarizability: 12.9263735 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C/623mm
• Density: 1.957
• Refractive Index: 1.455

Safety Information

• Storage Warning: Irritant