1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-iodoheptane

• ChemBase ID: 7695
• Molecular Formular: C7H3F12I
• Molecular Mass: 441.9840284
• Monoisotopic Mass: 441.90878674
• SMILES: C(C(C(C(C(C(CI)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: ICC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H3F12I/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20/h2H,1H2
• InChIKey: SSWJUMWKQPCAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-iodoheptane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-iodoheptane
• Synonyms: 1H,1H,7H-1-Iodoperfluoroheptane; 1H,1H,7H-Perfluoroheptyl iodide 98%; 1H,1H,7H-Dodecafluoroheptyl iodide

Database IDs

• CAS Number: 376-32-9
• MDL Number: MFCD00198000
• PubChem SID: 160971002
• PubChem CID: 2776142

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0367284
• LogD (pH = 7.4): 5.0367284
• Log P: 5.0367284
• Molar Refractivity: 47.7093 cm^3
• Polarizability: 19.161667 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 78-79°C/20mm
• Density: 2.044
• Refractive Index: 1.364

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%