methyl 1-methyl-1H-pyrazole-3-carboxylate
- CAS NO.:17827-61-1
- Empirical Formula: C6H8N2O2
- Molecular Weight: 140.14
- MDL number: MFCD04967358
- SAFETY DATA SHEET (SDS)
- Update Date: 2023-05-12 14:13:59
What is methyl 1-methyl-1H-pyrazole-3-carboxylate?
The Uses of methyl 1-methyl-1H-pyrazole-3-carboxylate
Used as an intermediate in organic synthesis.
Synthesis
A mixture of 2.11 g of pyrazole-3-carboxylic acid (V), 50 ml of methanol, and 0.5 ml of POCl3 was refluxed for 12 h. After cooling the reaction mixture was concentrated. The resulting crystals were washed with 20% sodium carbonate solution, dried at 55°C (1 mm Hg), and recrystallized from benzene. Methyl 1-methylpyrazole-3-carboxylate (VIII) was obtained similarly from 6.12 g of 1-methyl-3-pyrazole carboxylic acid VI, 50 ml of methanol and 0.5 ml of POCl3 . Yield 10.2 g (72.8%). bp 125°C (1 mm Hg). IR spectrum, ν, cm -1: 1520 (ring), 1730 (C═O). 1H NMR spectrum, δ, ppm (J, Hz): 3.77 s (3H, NCH3), 3.85 s (3H, OCH3), 6.68 d (1H, 4-H, J2.2), 7.1 br. s (1H, 5H). Found, %: C 51.63; H 5.85; N 20.28. C6H8N2O2. Calculated, %: C 51.42; H 5.71; N 20.00.
Properties of methyl 1-methyl-1H-pyrazole-3-carboxylate
Boiling point: | 108-110 °C(Press: 1 Torr) |
Density | 1.18±0.1 g/cm3(Predicted) |
storage temp. | 2-8°C |
pka | -0.17±0.10(Predicted) |
InChI | InChI=1S/C6H8N2O2/c1-8-4-3-5(7-8)6(9)10-2/h3-4H,1-2H3 |
CAS DataBase Reference | 17827-61-1 |
Safety information for methyl 1-methyl-1H-pyrazole-3-carboxylate
Signal word | Danger |
Pictogram(s) |
Flame Flammables GHS02 Corrosion Corrosives GHS05 |
GHS Hazard Statements |
H226:Flammable liquids H314:Skin corrosion/irritation |
Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P233:Keep container tightly closed. P240:Ground/bond container and receiving equipment. P241:Use explosion-proof electrical/ventilating/lighting/…/equipment. P242:Use only non-sparking tools. P243:Take precautionary measures against static discharge. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P363:Wash contaminated clothing before reuse. P301+P330+P331:IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. P370+P378:In case of fire: Use … for extinction. P405:Store locked up. P403+P235:Store in a well-ventilated place. Keep cool. |
Computed Descriptors for methyl 1-methyl-1H-pyrazole-3-carboxylate
InChIKey | WUUOFOYBXXQAGD-UHFFFAOYSA-N |
SMILES | N1(C)C=CC(C(OC)=O)=N1 |
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