ethyl 2-[4-bromo-3-(difluoromethyl)-1H-pyrazol-1-yl]acetate

• ChemBase ID: 24898
• Molecular Formular: C8H9BrF2N2O2
• Molecular Mass: 283.0700664
• Monoisotopic Mass: 281.98154598
• SMILES: c1(nn(cc1Br)CC(=O)OCC)C(F)F
• Canonical SMILES: CCOC(=O)Cn1cc(c(n1)C(F)F)Br
• InChI: InChI=1S/C8H9BrF2N2O2/c1-2-15-6(14)4-13-3-5(9)7(12-13)8(10)11/h3,8H,2,4H2,1H3
• InChIKey: GFXHSCOGIAKHQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-bromo-3-(difluoromethyl)-1H-pyrazol-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]acetate
• Synonyms: Ethyl [4-bromo-3-(difluoromethyl)-1H-pyrazol-1-yl] acetate

Database IDs

• MDL Number: MFCD09971824
• PubChem SID: 160988205
• PubChem CID: 28307306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6965872
• LogD (pH = 7.4): 1.6965879
• Log P: 1.6965879
• Molar Refractivity: 62.9168 cm^3
• Polarizability: 19.950676 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false