ethyl 4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 45212
• Molecular Formular: C7H6BrF3N2O2
• Molecular Mass: 287.0339496
• Monoisotopic Mass: 285.9564741
• SMILES: c1(c(c(n[nH]1)C(=O)OCC)Br)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1Br)C(F)(F)F
• InChI: InChI=1S/C7H6BrF3N2O2/c1-2-15-6(14)4-3(8)5(13-12-4)7(9,10)11/h2H2,1H3,(H,12,13)
• InChIKey: OVIHBAGNAYIHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
• Synonyms: 4-Bromo-5-trifluoromethyl-1H-pyrazole-3-carboxylic acid ethyl ester; Ethyl 4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate; Ethyl 4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 1240278-21-0
• MDL Number: MFCD13193102
• PubChem SID: 162049975
• PubChem CID: 45588074

CALCULATED PROPERTIES

• Acid pKa: 6.599624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3577874
• LogD (pH = 7.4): 1.588305
• Log P: 2.3901672
• Molar Refractivity: 49.6213 cm^3
• Polarizability: 18.195654 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; >97%; 97%