3,5-bis(nonafluorobutyl)-1H-pyrazole

• ChemBase ID: 15248
• Molecular Formular: C11H2F18N2
• Molecular Mass: 504.1182376
• Monoisotopic Mass: 503.99305603
• SMILES: c1c(n[nH]c1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(c1n[nH]c(c1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C11H2F18N2/c12-4(13,6(16,17)8(20,21)10(24,25)26)2-1-3(31-30-2)5(14,15)7(18,19)9(22,23)11(27,28)29/h1H,(H,30,31)
• InChIKey: SMELLBIIOURRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(nonafluorobutyl)-1H-pyrazole
• IUPAC Traditional name: 3,5-bis(nonafluorobutyl)-1H-pyrazole
• Synonyms: 3,5-Bis(perfluorobutyl)pyrazole

Database IDs

• MDL Number: MFCD06246010
• PubChem SID: 160978555
• PubChem CID: 2769644

CALCULATED PROPERTIES

• Acid pKa: 9.703707
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.5428057
• LogD (pH = 7.4): 6.5407343
• Log P: 6.5428343
• Molar Refractivity: 59.2063 cm^3
• Polarizability: 21.987572 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%