2,2-dichloro-1,1,1,3,3,3-hexafluoropropane

• ChemBase ID: 96211
• Molecular Formular: C3Cl2F6
• Molecular Mass: 220.9285192
• Monoisotopic Mass: 219.92812468
• SMILES: FC(F)(C(C(F)(F)F)(Cl)Cl)F
• Canonical SMILES: ClC(C(F)(F)F)(C(F)(F)F)Cl
• InChI: InChI=1S/C3Cl2F6/c4-1(5,2(6,7)8)3(9,10)11
• InChIKey: YVOASHYXFVSAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-1,1,1,3,3,3-hexafluoropropane
• IUPAC Traditional name: 2,2-dichloro-1,1,1,3,3,3-hexafluoropropane
• Synonyms: 2,2-Dichlorohexafluoropropane

Database IDs

• MDL Number: MFCD03092902
• PubChem SID: 162082860
• PubChem CID: 74243

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6492145
• LogD (pH = 7.4): 3.6492145
• Log P: 3.6492145
• Molar Refractivity: 27.3742 cm^3
• Polarizability: 10.224412 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant