[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid

• ChemBase ID: 99589
• Molecular Formular: C5H6BF3N2O2
• Molecular Mass: 193.9195496
• Monoisotopic Mass: 194.0474425
• SMILES: n1(c(cc(n1)C(F)(F)F)B(O)O)C
• Canonical SMILES: OB(c1cc(nn1C)C(F)(F)F)O
• InChI: InChI=1S/C5H6BF3N2O2/c1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2,12-13H,1H3
• InChIKey: XPUNXPPXMANQGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)pyrazol-3-ylboronic acid
• Synonyms: 5-Borono-1-methyl-3-(trifluoromethyl)-1H-pyrazole; 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-boronic acid; 1-Methyl-3-trifluoromethylpyrazole-5-boronic acid; 1-Methyl-3-trifluoromethylpyrazole-5-boronic acid; 1-Methyl-3-trifluoromethyl-1H-pyrazole-5-boronic acid

Database IDs

• CAS Number: 344591-91-9
• MDL Number: MFCD08701785
• PubChem SID: 162085852
• PubChem CID: 12056713

CALCULATED PROPERTIES

• Acid pKa: 8.586514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1379461
• LogD (pH = 7.4): 1.1110612
• Log P: 1.1383
• Molar Refractivity: 44.3619 cm^3
• Polarizability: 13.646893 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-137 °C; 138°C

Safety Information

• Storage Warning: Harmful/Irritant/Store at -20°C/Store under Argon
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H6BF3N2O2

DETAILS

Sigma Aldrich - 731730

Packaging
1 g in glass bottle
250 mg in glass bottle