decafluorocyclohexane-1-carbonyl fluoride

• ChemBase ID: 57330
• Molecular Formular: C7HF11O
• Molecular Mass: 310.0646752
• Monoisotopic Mass: 309.98517507
• SMILES: C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)C(=O)F)(F)F
• Canonical SMILES: FC(=O)C1C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C7HF11O/c8-2(19)1-3(9,10)5(13,14)7(17,18)6(15,16)4(1,11)12/h1H
• InChIKey: LZESMEMAZGBPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decafluorocyclohexane-1-carbonyl fluoride
• IUPAC Traditional name: decafluorocyclohexane-1-carbonyl fluoride
• Synonyms: 2,2,3,3,4,4,5,5,6,6-Decafluorocyclohexane-carbonyl fluoride

Database IDs

• CAS Number: 6588-63-2
• MDL Number: MFCD12198101
• PubChem SID: 162062093
• PubChem CID: 45790885

CALCULATED PROPERTIES

• Acid pKa: -1.415328
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3170848
• LogD (pH = 7.4): 1.3170782
• Log P: 3.4162672
• Molar Refractivity: 33.4044 cm^3
• Polarizability: 13.2233305 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false