3-bromo-5-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 310088
• Molecular Formular: C4H2BrF3N2
• Molecular Mass: 214.9712896
• Monoisotopic Mass: 213.93534473
• SMILES: c1(cc([nH]n1)Br)C(F)(F)F
• Canonical SMILES: FC(c1cc([nH]n1)Br)(F)F
• InChI: InChI=1S/C4H2BrF3N2/c5-3-1-2(9-10-3)4(6,7)8/h1H,(H,9,10)
• InChIKey: ULONMXISWOZBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)-1H-pyrazole; 5-bromo-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)-1H-pyrazole; 3-bromo-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 3-bromo-5-(trifluoromethyl)-1H-pyrazole; 5-bromo-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 93608-11-8; 19968-16-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.049409
• LogD (pH = 7.4): 2.0383205
• Log P: 2.049554
• Molar Refractivity: 34.0616 cm^3
• Polarizability: 12.000406 Å^3
• Polar Surface Area: 28.68 Å^2
• Acid pKa: 8.970605
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%