1-METHYL-3-TRIFLUOROMETHYLPYRAZOLE-5-BORONIC ACID
- Product Name
- 1-METHYL-3-TRIFLUOROMETHYLPYRAZOLE-5-BORONIC ACID
- CAS No.
- 344591-91-9
- Chemical Name
- 1-METHYL-3-TRIFLUOROMETHYLPYRAZOLE-5-BORONIC ACID
- Synonyms
- AKOS BRN-1191;1-METHYL-3-TRIFLUOROMETHYLPYRAZOLE-5-BORONIC ACID;5-Borono-1-methyl-3-(trifluoromethyl)-1H-pyrazole;2-Methyl-5-trifluoromethyl-2H-pyrazole-3-boronic acid;1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-boronic acid;(1-methyl-3-(trifluoromethyl)-1-pyrazol-5-yl)boronic acid;(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)boronic acid;3-(trifluoroMethyl)-1-Methyl-1H-pyrazol-5-yl-5-boronic acid;Boronic acid, [1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-;B-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-Boronic acid
- CBNumber
- CB0836634
- Molecular Formula
- C5H6BF3N2O2
- Formula Weight
- 193.92
- MOL File
- 344591-91-9.mol
1-METHYL-3-TRIFLUOROMETHYLPYRAZOLE-5-BORONIC ACID Property
- Melting point:
- 132-137°C
- Boiling point:
- 311.3±52.0 °C(Predicted)
- Density
- 1.46±0.1 g/cm3(Predicted)
- storage temp.
- 2-8°C
- form
- powder or crystals
- pka
- 6.97±0.58(Predicted)
- Appearance
- White to off-white Solid
- 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
- SMILES
- B(C1N(C)N=C(C(F)(F)F)C=1)(O)O
Safety
- WGK Germany
- 3
- HS Code
- 2933199090
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Warning
- Hazard statements
-
H302Harmful if swallowed
- Precautionary statements
-
P280Wear protective gloves/protective clothing/eye protection/face protection.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
N-Bromosuccinimide Price
- Product number
- 731730
- Product name
- 1-Methyl-3-trifluoromethyl-1H-pyrazole-5-boronic acid
- Purity
- ≥95%
- Packaging
- 250mg
- Price
- $125
- Updated
- 2023/06/20
- Product number
- 731730
- Product name
- 1-Methyl-3-trifluoromethyl-1H-pyrazole-5-boronic acid
- Purity
- ≥95%
- Packaging
- 1g
- Price
- $242
- Updated
- 2023/06/20
- Product number
- M337720
- Product name
- 1-Methyl-3-trifluoromethylpyrazole-5-boronicAcid
- Packaging
- 50mg
- Price
- $45
- Updated
- 2021/12/16
- Product number
- 8H60-3-16
- Product name
- 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-boronic acid
- Packaging
- 250mg
- Price
- $75
- Updated
- 2021/12/16
- Product number
- 098032
- Product name
- (1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)boronic acid
- Purity
- 95+%
- Packaging
- 1g
- Price
- $118
- Updated
- 2021/12/16
1-METHYL-3-TRIFLUOROMETHYLPYRAZOLE-5-BORONIC ACID Chemical Properties,Usage,Production
Synthesis
154471-65-5
344591-91-9
The general procedure for the synthesis of (1-methyl-3-trifluoromethyl-1H-pyrazol-5-yl)boronic acid from 1-methyl-3-trifluoromethyl-1H-pyrazole was as follows: 1-methyl-3-trifluoromethyl-1H-pyrazole (1.00 g, 6.66 mmol) was dissolved in THF (25 mL) in an oven-dried, round-bottomed flask. The flask was cooled to -78°C in an acetone/dry ice bath. Under stirring, 2.5 M n-butyllithium/hexane solution (3.196 ml, 7.99 mmol) was slowly added dropwise to the solution, followed by triisopropyl borate (5.01 g, 26.64 mmol). The reaction mixture was gradually warmed to room temperature and stirred continuously for 3 hours. Upon completion of the reaction, the pH of the reaction mixture was adjusted to 6 with 1N HCl solution, followed by removal of THF under vacuum.The aqueous phase was extracted with EtOAc (3 x 100 ml). The organic phases were combined, washed with brine and dried with anhydrous MgSO4. After filtration, the solvent was evaporated to give 2-methyl-5-trifluoromethyl-2H-pyrazole-3-boronic acid (1.12 g, 5.80 mmol, 87% yield) as a white solid. The product was analyzed by LCMS, m/z (%) = 195 (M+H, 100). 1H NMR (400 MHz, DMSO-d6) δ: 8.37-8.40 (m, 2H), 7.57 (dd, J=4.0 Hz, 1H), 4.06 (s, 3H).
References
[1] Patent: WO2005/12254, 2005, A1. Location in patent: Page/Page column 135-136
1-METHYL-3-TRIFLUOROMETHYLPYRAZOLE-5-BORONIC ACID Preparation Products And Raw materials
Raw materials
Preparation Products
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