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

• ChemBase ID: 95411
• Molecular Formular: C7HF13O
• Molecular Mass: 348.0614816
• Monoisotopic Mass: 347.98198151
• SMILES: FC(=O)C(F)(C(F)(F)C(F)(C(F)(F)C(C(F)F)(F)F)F)F
• Canonical SMILES: FC(C(C(C(C(C(C(=O)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7HF13O/c8-1(9)3(11,12)5(15,16)7(19,20)6(17,18)4(13,14)2(10)21/h1H
• InChIKey: ZEZLMEWVHJPIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5927-65-1
• MDL Number: MFCD00155774
• PubChem SID: 162082060
• PubChem CID: 2776134

CALCULATED PROPERTIES

• Acid pKa: 19.786774
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1691766
• LogD (pH = 7.4): 4.1691766
• Log P: 4.1691766
• Molar Refractivity: 35.3277 cm^3
• Polarizability: 14.138569 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91°C/630mm

Safety Information

• Storage Warning: Corrosive