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

• ChemBase ID: 95410
• Molecular Formular: C7HBrF12O
• Molecular Mass: 408.9670784
• Monoisotopic Mass: 407.90191529
• SMILES: O=C(C(C(C(C(F)(F)C(F)(F)C(F)F)(F)F)(F)F)(F)F)Br
• Canonical SMILES: FC(C(C(C(C(C(C(=O)Br)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7HBrF12O/c8-1(21)3(11,12)5(15,16)7(19,20)6(17,18)4(13,14)2(9)10/h2H
• InChIKey: ZPIFFXKJBKLWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00155773
• PubChem SID: 162082059
• PubChem CID: 2776130

CALCULATED PROPERTIES

• Acid pKa: 19.786774
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.606818
• LogD (pH = 7.4): 4.606818
• Log P: 4.606818
• Molar Refractivity: 42.5616 cm^3
• Polarizability: 17.23962 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive