1-chloro-1,1,3,3,3-pentafluoro-2-iodopropane

• ChemBase ID: 99261
• Molecular Formular: C3HClF5I
• Molecular Mass: 294.389526
• Monoisotopic Mass: 293.87316681
• SMILES: ClC(C(C(F)(F)F)I)(F)F
• Canonical SMILES: IC(C(Cl)(F)F)C(F)(F)F
• InChI: InChI=1S/C3HClF5I/c4-2(5,6)1(10)3(7,8)9/h1H
• InChIKey: JVUBRRRXPHGLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1,3,3,3-pentafluoro-2-iodopropane
• IUPAC Traditional name: 1-chloro-1,1,3,3,3-pentafluoro-2-iodopropane
• Synonyms: 1-Chloro-2-iodo-1,1,3,3,3-pentafluoropropane; 1-Chloro-2-iodo-2H-perfluoropropane 97+%

Database IDs

• CAS Number: 359-59-1
• PubChem SID: 162085545
• PubChem CID: 45933753

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3095963
• LogD (pH = 7.4): 3.3095963
• Log P: 3.3095963
• Molar Refractivity: 34.9243 cm^3
• Polarizability: 13.697204 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant