1-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexane

• ChemBase ID: 7678
• Molecular Formular: C6ClF12I
• Molecular Mass: 462.4025084
• Monoisotopic Mass: 461.85416432
• SMILES: C(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(Cl)(F)F
• Canonical SMILES: FC(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(C(Cl)(F)F)F
• InChI: InChI=1S/C6ClF12I/c7-5(16,17)3(12,13)1(8,9)2(10,11)4(14,15)6(18,19)20
• InChIKey: MKLCOZPKBKKNKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexane
• IUPAC Traditional name: 1-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexane
• Synonyms: 1-Chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexane; Perfluoro(1-chloro-6-iodohexane) 98%; 1-Chloro-6-iodoperfluorohexane

Database IDs

• CAS Number: 16486-97-8
• MDL Number: MFCD01320787
• PubChem SID: 160970985
• PubChem CID: 2736614

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.758
• LogD (pH = 7.4): 5.758
• Log P: 5.758
• Molar Refractivity: 49.3507 cm^3
• Polarizability: 19.577278 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 68°C/48mm
• Density: >1.4

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%