pentafluorophenyl 1-methyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 100270
• Molecular Formular: C11H5F5N2O2
• Molecular Mass: 292.161616
• Monoisotopic Mass: 292.02711851
• SMILES: n1ccc(n1C)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1ccnn1C)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C11H5F5N2O2/c1-18-4(2-3-17-18)11(19)20-10-8(15)6(13)5(12)7(14)9(10)16/h2-3H,1H3
• InChIKey: LFLXSDHHZKOTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 1-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: pentafluorophenyl 2-methylpyrazole-3-carboxylate
• Synonyms: Pentafluorophenyl 1-methyl-1H-pyrazole-5-carboxylate 97%; pentafluorophenyl 1-methyl-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 926921-64-4
• MDL Number: MFCD09817519
• PubChem SID: 162086520
• PubChem CID: 24229672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6960468
• LogD (pH = 7.4): 2.696052
• Log P: 2.696052
• Molar Refractivity: 67.7238 cm^3
• Polarizability: 20.273355 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42.5-44°C
• Boiling Point: 87°C/4.5mm

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%