| Identification | Back Directory | [Name]
4-BROMO-1H-PYRAZOLE-3-CARBOXYLIC ACID | [CAS]
13745-17-0 | [Synonyms]
AKOS B006501
AKOS PAO-1260
CBI-BB ZERO/005392
RARECHEM AL BO 1694
TIMTEC-BB SBB000292
ART-CHEM-BB B006501
4-Bromo-3-carboxy-1H-pyrazole
4-Bromopyrazole-3-carboxylic Acid
4-broMo-1H-pyrazol-3-carboxylic acid
4-BROMO-1H-PYRAZOLE-3-CARBOXYLIC ACID
1H-Pyrazole-3-carboxylic acid, 4-bromo- | [Molecular Formula]
C4H3BrN2O2 | [MDL Number]
MFCD01459882 | [MOL File]
13745-17-0.mol | [Molecular Weight]
190.98 |
| Chemical Properties | Back Directory | [Melting point ]
240 °C (decomp) | [Boiling point ]
440.6±30.0 °C(Predicted) | [density ]
2.129±0.06 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,Room Temperature | [pka]
2.63±0.10(Predicted) | [Appearance]
White to off-white Solid | [InChI]
InChI=1S/C4H3BrN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9) | [InChIKey]
QISOBCMNUJQOJU-UHFFFAOYSA-N | [SMILES]
N1C=C(Br)C(C(O)=O)=N1 |
| Hazard Information | Back Directory | [Synthesis]
The general procedure for the synthesis of 4-bromo-1H-pyrazole-3-carboxylic acid from pyrazole-3-carboxylic acid was as follows: bromine (800 mg, 5.0 mmol) was slowly added to a solution of pyrazole-3-carboxylic acid (500 mg, 4.5 mmol) in acetic acid (20 mL). The reaction mixture was stirred at room temperature for 18 hours. Upon completion of the reaction, it was diluted with water (100 mL) and extracted with ether (3 x 30 mL). All organic phases were combined, washed with water (50 mL), and the solvent was subsequently removed by concentration under reduced pressure to afford the target product 4-bromo-1H-pyrazole-3-carboxylic acid (750 mg, 87% yield) as a light yellow solid. The structure of the product was confirmed by 1H NMR (DMSO-d6, 400 MHz): δ 7.92 (s, 1H). | [References]
[1] Patent: WO2006/32851, 2006, A1. Location in patent: Page/Page column 42
[2] J. Gen. Chem. USSR (Engl. Transl.), 1982, vol. 52, # 11, p. 2291 - 2296
[3] Zhurnal Obshchei Khimii, 1982, vol. 52, # 11, p. 2592 - 2598
[4] Patent: WO2017/100591, 2017, A1. Location in patent: Paragraph 00241 |
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