4-BROMO-1H-PYRAZOLE-3-CARBOXYLIC ACID CAS#: 13745-17-0; 凯望编码 (ChemWhat Code): 138824
Identification
| 英文名 | 4-BROMO-1H-PYRAZOLE-3-CARBOXYLIC ACID |
| IUPAC Name | 4-bromo-1H-pyrazole-5-carboxylic acid |
| 分子结构 |  |
| CAS编号 | 13745-17-0 |
| MDL Number | MFCD01459882 |
| 别名 | 4-bromo-1H-pyrazole-3-carboxylic acid 13745-17-0 DTXSID20929800 DTXCID001358541 675-276-4 4-bromo-1H-pyrazole-5-carboxylic acid 1092683-57-2 4-bromopyrazole-3-carboxylic acid 4-Bromo pyrazole-3-carboxylic acid 4-Bromo-2H-pyrazole-3-carboxylic acid 18745-17-0 1h-pyrazole-3-carboxylic acid, 4-bromo- MFCD01459882 MFCD00463984 4-bromopyrazolecarboxylic SCHEMBL1020837 SCHEMBL6822905 QISOBCMNUJQOJU-UHFFFAOYSA-N ALBB-003736 GEO-04819 SBB000292 STK298734 AKOS000307943 AKOS000521048 4-bromo-1H-pyrazole-3-carboxylic-acid CS-W002776 DS-3138 FS-1867 PB47578 4-bromo-1 h-pyrazole-3-carboxylic acid ST005612 SY002455 DB-032325 DB-316258 EN300-151881 |
| 分子式 | C4H3BrN2O2 |
| 分子量 | 190.98 |
| InChI | InChI=1S/C4H3BrN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9) |
| InChI Key | QISOBCMNUJQOJU-UHFFFAOYSA-N |
| SMILES | C1=NNC(=C1Br)C(=O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2006/32851 | PYRAZOLE COMPOUNDS USEFUL IN THE TREATMENT OF INFLAMMATION | 2006 |
Physical Data
| Appearance | White powder |
| Melting Point, °C | Solvent (Melting Point) |
| 260 | acetic acid |
| 260 | |
| 220 – 230 | |
| 250 – 251 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | CD3OD | 400 |
| Chemical shifts | 13C | CD3OD | 100 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 300 |
| 1H | dimethylsulfoxide-d6 | 400 | |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | |
| Chemical shifts | 1H | dimethylsulfoxide-d6 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | KBr |
Route of Synthesis (ROS)
| Conditions | Yield |
| With bromine In acetic acid at 20℃; for 18h; Experimental Procedure iv Bromine (800 mg, 5.0 mmol) was added to a solution of pyrazole-3-carboxylic 20 acid (500 mg, 4.5 mmol) in acetic acid (20 mL). The mixture was stirred at rtrt for18 h followed by addition of water (100 mL) and extraction with diethyl ether(3×30 mL). The combined organic phases were washed with water (50 mL) andconcentrated to give .the title product (750 mg, 87%) as a pale yellow solid.’H NMR (DMSO-d(,, 400 MHz) 5 7.92 (s, 1H). 25 | 87% |
| With bromine In acetic acid | 25.1% |
| With hydrogen; triethylamine In ethanol; Experimental Procedure 321.1 Ste 1: (0582) Preparation of 4-bromo-1H-pyrazole-3-carboxylic acid Ste 1: (0582) Preparation of 4-bromo-1H-pyrazole-3-carboxylic acid: (0583) [00241] To a stirred solution of 1H-pyrazole-3-carboxylic acid (2.0 g, 17.85 mmol) in acetic acid (50 mL), bromine (1.2 mL, 23.21 mmol) was added at 0 °C and the reaction mixture was stirred at room temperature for 16 h. The reaction mixture was diluted with water (150 mL) and extracted with ethyl acetate (3 x 100 mL). The combined organic layer was washed with brine solution, dried over anhydrous sodium sulfate, filtered and concentrated to afford the title compound 4-bromo-1H-pyrazole-3-carboxylic acid (3.4 g, crude) as off-white solid. (0584) Calculated (M+H): 190.94; Found (M+H): 191.0 |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | P260, P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P260, P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P314, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P391, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price |
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