5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
- CAS NO.:956317-36-5
- Empirical Formula: C10H9N3O2
- Molecular Weight: 203.2
- MDL number: MFCD18382679
- EINECS: 689-732-5
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-05-23 13:08:35
What is 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid?
The Uses of 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid is mainly used as an intermediate in organic synthesis and medicinal chemistry. It is used in the synthesis of Suvorexant, an orexin antagonist drug used in the treatment of insomnia.
Description
5-Methyl-2-(2h-1,2,3-triazol-2-yl)benzoic acid is an organic solvent that is used for the extraction and purification of benzoic acid. It can also be used as a reagent in the production of other compounds.
Synthesis
The method specifically includes the following steps of firstly, making bittern benzene as the raw material to react with 1,2,3-triazol in organic solvent to which palladium catalyst is added, and conducting separation to prepare compound I; secondly, adding acidic additives, the compound I and a halogenating reagent to organic solvent to which palladium catalyst is added, conducting stirring and reacting under the protection of inertia gas at a temperature of 80-120 DEG C for 10-24 h, and preparing compound II; thirdly, adding the compound II and cyanide to organic solvent, conducting stirring and reacting at a temperature of 110-130 DEG C for 10-12 h, and preparing a rough product; fourthly, adding the rough product to a mixed solution of alkali and polar solvent to react, adjusting the pH of the mixed solution to 4 to 5, conducting extracting and drying, and conducting chromatographic separation through silica gel columns to prepare 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid.
Properties of 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
Melting point: | 174-176℃ |
Boiling point: | 413℃ |
Density | 1.35 |
vapor pressure | 0-0.001Pa at 20-70℃ |
Flash point: | 204℃ |
storage temp. | Sealed in dry,Room Temperature |
solubility | soluble in Methanol |
pka | 3.00±0.36(Predicted) |
form | Solid:particulate/powder |
color | White to Light yellow |
Safety information for 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
Signal word | Warning |
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
Computed Descriptors for 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid manufacturer
Aventus Labs
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