1-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane

• ChemBase ID: 95039
• Molecular Formular: C8HClF16
• Molecular Mass: 436.5209912
• Monoisotopic Mass: 435.95112923
• SMILES: FC(C(C(C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8HClF16/c9-8(24,25)7(22,23)6(20,21)5(18,19)4(16,17)3(14,15)2(12,13)1(10)11/h1H
• InChIKey: GGRHPDUABIVHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane
• IUPAC Traditional name: 1-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane
• Synonyms: 1-Chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane

Database IDs

• CAS Number: 423-53-0
• MDL Number: MFCD00155674
• PubChem SID: 162081690
• PubChem CID: 6451864

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.0035
• LogD (pH = 7.4): 6.0035
• Log P: 6.0035
• Molar Refractivity: 44.8223 cm^3
• Polarizability: 17.833403 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 178°C