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

• ChemBase ID: 98571
• Molecular Formular: C3F5I
• Molecular Mass: 257.928586
• Monoisotopic Mass: 257.8964891
• SMILES: IC(=C(F)F)C(F)(F)F
• Canonical SMILES: FC(=C(C(F)(F)F)I)F
• InChI: InChI=1S/C3F5I/c4-2(5)1(9)3(6,7)8
• InChIKey: XLJCQUUBIFJNCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,3,3-pentafluoro-2-iodoprop-1-ene
• IUPAC Traditional name: 1,1,3,3,3-pentafluoro-2-iodoprop-1-ene
• Synonyms: 2-Iodo-1,1,3,3,3-pentafluoroprop-1-ene; Perfluoro-2-iodoproprop-1-ene 97%

Database IDs

• CAS Number: 431-66-3
• MDL Number: MFCD12026456
• PubChem SID: 162084975
• PubChem CID: 11807350

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5986838
• LogD (pH = 7.4): 2.5986838
• Log P: 2.5986838
• Molar Refractivity: 40.9853 cm^3
• Polarizability: 11.490947 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 51-53°C

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold