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

• ChemBase ID: 98756
• Molecular Formular: C6ClF13
• Molecular Mass: 354.4964416
• Monoisotopic Mass: 353.94809454
• SMILES: FC(C(C(F)(F)C(C(Cl)(F)F)(F)F)(F)F)(C(F)(F)F)F
• Canonical SMILES: FC(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6ClF13/c7-5(16,17)3(12,13)1(8,9)2(10,11)4(14,15)6(18,19)20
• InChIKey: BDUCYIFEYLMINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
• IUPAC Traditional name: 1-chloro-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
• Synonyms: 1-Chloro-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane; Perfluorohexyl chloride 98%

Database IDs

• CAS Number: 355-41-9
• MDL Number: MFCD00042124
• PubChem SID: 162085125
• PubChem CID: 67732

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.090975
• LogD (pH = 7.4): 5.090975
• Log P: 5.090975
• Molar Refractivity: 36.376 cm^3
• Polarizability: 14.186298 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 84-86°C
• Density: 1.705
• Refractive Index: 1.287

Safety Information

• Storage Warning: Irritant