1-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane

• ChemBase ID: 97510
• Molecular Formular: C6HClF12
• Molecular Mass: 336.5059784
• Monoisotopic Mass: 335.95751635
• SMILES: FC(C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C6HClF12/c7-6(18,19)5(16,17)4(14,15)3(12,13)2(10,11)1(8)9/h1H
• InChIKey: LENGESQCMOBFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane
• IUPAC Traditional name: 1-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane
• Synonyms: 6-Chloro-1H-perfluorohexane 97%

Database IDs

• CAS Number: 307-22-2
• MDL Number: MFCD00153754
• PubChem SID: 162084117
• PubChem CID: 2782480

CALCULATED PROPERTIES

• Acid pKa: 19.78676
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6022143
• LogD (pH = 7.4): 4.6022143
• Log P: 4.6022143
• Molar Refractivity: 35.4863 cm^3
• Polarizability: 14.001731 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141-143°C

Safety Information

• Storage Warning: Irritant