pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate

• ChemBase ID: 100245
• Molecular Formular: C17H9F5N2O2
• Molecular Mass: 368.257576
• Monoisotopic Mass: 368.05841864
• SMILES: O=C(c1ccc(cc1)c1nn(cc1)C)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Cn1ccc(n1)c1ccc(cc1)C(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H9F5N2O2/c1-24-7-6-10(23-24)8-2-4-9(5-3-8)17(25)26-16-14(21)12(19)11(18)13(20)15(16)22/h2-7H,1H3
• InChIKey: LGHZGIHYFYLEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate
• IUPAC Traditional name: pentafluorophenyl 4-(1-methylpyrazol-3-yl)benzoate
• Synonyms: Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate 97%; pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate

Database IDs

• CAS Number: 915707-42-5
• MDL Number: MFCD09702352
• PubChem SID: 162086518
• PubChem CID: 24229473

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8090262
• LogD (pH = 7.4): 4.8091254
• Log P: 4.809127
• Molar Refractivity: 92.6105 cm^3
• Polarizability: 30.667402 Å^3
• Polar Surface Area: 44.12 Å^2

PROPERTIES

Physical Property

• Melting Point: 122.5-124°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%