1,1,1,3,3,3-hexafluoro-2-(iodomethyl)propane

• ChemBase ID: 11991
• Molecular Formular: C4H3F6I
• Molecular Mass: 291.9615092
• Monoisotopic Mass: 291.91836742
• SMILES: C(C(C(F)(F)F)CI)(F)(F)F
• Canonical SMILES: ICC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4H3F6I/c5-3(6,7)2(1-11)4(8,9)10/h2H,1H2
• InChIKey: HCBFQHMXNKGYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-(iodomethyl)propane
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-(iodomethyl)propane
• Synonyms: 2-(Iodomethyl)-1,1,1,3,3,3-hexafluoropropane; 2-(Iodomethyl)-1,1,1,3,3,3-hexafluoropropane; 2-(Iodomethyl)-2H-perfluoropropane

Database IDs

• CAS Number: 883449-40-9
• MDL Number: MFCD04038313
• PubChem SID: 160975298
• PubChem CID: 3750672

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3085334
• LogD (pH = 7.4): 3.3085334
• Log P: 3.3085334
• Molar Refractivity: 35.0021 cm^3
• Polarizability: 13.469955 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%