8-chloro-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane

• ChemBase ID: 94534
• Molecular Formular: C8H3ClF13I
• Molecular Mass: 508.4461316
• Monoisotopic Mass: 507.87604264
• SMILES: IC(Cl)CC(F)(F)C(F)(F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: ClC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C8H3ClF13I/c9-2(23)1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h2H,1H2
• InChIKey: BOSZYGJIYJRLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane
• IUPAC Traditional name: 8-chloro-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane
• Synonyms: 1-Chloro-1-iodo-2-(perfluorohexyl)ethane 97%

Database IDs

• MDL Number: MFCD00077484
• PubChem SID: 162081188
• PubChem CID: 2736616

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.9938245
• LogD (pH = 7.4): 6.9938245
• Log P: 6.9938245
• Molar Refractivity: 57.0591 cm^3
• Polarizability: 22.887213 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 84°C/28mm

Safety Information

• Storage Warning: Irritant