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

• ChemBase ID: 15250
• Molecular Formular: C9H2F14N2
• Molecular Mass: 404.1032248
• Monoisotopic Mass: 403.99944315
• SMILES: c1c(n[nH]c1C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(c1n[nH]c(c1)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C9H2F14N2/c10-4(11,6(14,15)8(18,19)20)2-1-3(25-24-2)5(12,13)7(16,17)9(21,22)23/h1H,(H,24,25)
• InChIKey: BRSNCGJMPSXZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06246012
• PubChem SID: 160978557
• PubChem CID: 2769646

CALCULATED PROPERTIES

• Acid pKa: 9.700362
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.14152
• LogD (pH = 7.4): 5.139433
• Log P: 5.141549
• Molar Refractivity: 49.8703 cm^3
• Polarizability: 18.169424 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%