4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 45192
• Molecular Formular: C5H2BrF3N2O2
• Molecular Mass: 258.9807896
• Monoisotopic Mass: 257.92517397
• SMILES: c1(c(c(n[nH]1)C(=O)O)Br)C(F)(F)F
• Canonical SMILES: OC(=O)c1n[nH]c(c1Br)C(F)(F)F
• InChI: InChI=1S/C5H2BrF3N2O2/c6-1-2(4(12)13)10-11-3(1)5(7,8)9/h(H,10,11)(H,12,13)
• InChIKey: CXCYQTXIWGFXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193089
• PubChem SID: 162049955
• PubChem CID: 45588075

CALCULATED PROPERTIES

• Acid pKa: 3.0505204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5282857
• LogD (pH = 7.4): -1.5729206
• Log P: 1.8874652
• Molar Refractivity: 40.1036 cm^3
• Polarizability: 14.569099 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214 °C; 212-214°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%