2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl iodide

• ChemBase ID: 95412
• Molecular Formular: C7HF12IO
• Molecular Mass: 455.9675484
• Monoisotopic Mass: 455.88805129
• SMILES: O=C(C(C(C(C(F)(F)C(F)(F)C(F)F)(F)F)(F)F)(F)F)I
• Canonical SMILES: FC(C(C(C(C(C(C(=O)I)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7HF12IO/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H
• InChIKey: QDBXDEBHXUNRMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl iodide
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl iodide
• Synonyms: 7H-Perfluoroheptanoyl iodide 97%

Database IDs

• MDL Number: MFCD00155775
• PubChem SID: 162082061
• PubChem CID: 2776135

CALCULATED PROPERTIES

• Acid pKa: 19.786774
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5940757
• LogD (pH = 7.4): 4.5940757
• Log P: 4.5940757
• Molar Refractivity: 47.1672 cm^3
• Polarizability: 19.532572 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant