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

• ChemBase ID: 97166
• Molecular Formular: C4H3ClF3I
• Molecular Mass: 270.4192996
• Monoisotopic Mass: 269.89201044
• SMILES: IC/C=C(\Cl)/C(F)(F)F
• Canonical SMILES: IC/C=C(/C(F)(F)F)\Cl
• InChI: InChI=1S/C4H3ClF3I/c5-3(1-2-9)4(6,7)8/h1H,2H2
• InChIKey: RHUXYOMKUAHFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1,1-trifluoro-4-iodobut-2-ene
• IUPAC Traditional name: 2-chloro-1,1,1-trifluoro-4-iodobut-2-ene
• Synonyms: 2-Chloro-4-iodo-1,1,1-trifluorobut-2-ene 97%

Database IDs

• CAS Number: 191591-41-0
• MDL Number: MFCD01318124
• PubChem SID: 162083779
• PubChem CID: 5708407

CALCULATED PROPERTIES

• Molar Refractivity: 40.0294 cm^3
• Polarizability: 14.915744 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1708627
• LogD (pH = 7.4): 3.1708627
• Log P: 3.1708627

PROPERTIES

Physical Property

• Boiling Point: 68°C/52mm

Safety Information

• Storage Warning: Irritant/Keep Cold/Light Sensitive