1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodododecane

• ChemBase ID: 93614
• Molecular Formular: C12H12F13I
• Molecular Mass: 530.1073916
• Monoisotopic Mass: 529.97761524
• SMILES: FC(F)(F)C(F)(F)C(C(C(F)(C(CC(CCCC)I)(F)F)F)(F)F)(F)F
• Canonical SMILES: CCCCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C12H12F13I/c1-2-3-4-6(26)5-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h6H,2-5H2,1H3
• InChIKey: BEQLOSVHRBTANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodododecane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodododecane
• Synonyms: 2-Iodo-1-(perfluorohexyl)hexane

Database IDs

• CAS Number: 120695-82-1
• MDL Number: MFCD01075292
• PubChem SID: 162080299
• PubChem CID: 2782624

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.9048576
• LogD (pH = 7.4): 7.9048576
• Log P: 7.9048576
• Molar Refractivity: 70.9804 cm^3
• Polarizability: 27.467716 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 69°C/11mm

Safety Information

• Storage Warning: Irritant/Light Sensitive