Methyl 1H-benzotriazole-1-carboxylate

Base Information

• Chemical Name: Methyl 1H-benzotriazole-1-carboxylate
• CAS No.: 86298-22-8
• Molecular Formula: C8H7N3O2
• Molecular Weight: 177.162
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID40401431
• Wikidata: Q82204532
• Mol file: 86298-22-8.mol

Synonyms:86298-22-8;Methyl 1H-benzotriazole-1-carboxylate;Methyl Benzotriazole-1-carboxylate;METHYL 1H-BENZOTRIAZOLE-1-CARBOXYLATE, 9;1H-benzotriazole-1-carboxylic acid methyl ester;Methyl ester 1H-benzotriazole-1-carboxylic acid;methyl 1H-benzo[d][1,2,3]triazole-1-carboxylate;SCHEMBL459733;DTXSID40401431;Methyl 1H-benzotriazole-1-carboxylate, 97%

Chemical Property of Methyl 1H-benzotriazole-1-carboxylate

Chemical Property:

• Vapor Pressure: 0.000941mmHg at 25°C
• Melting Point: 81-84 °C
• Boiling Point: 303.3°C at 760 mmHg
• Flash Point: 137.2°C
• PSA: 57.01000
• Density: 1.39g/cm³
• LogP: 1.04580
• Solubility.: DCM, Ethyl Acetate
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 177.053826475
• Heavy Atom Count: 13
• Complexity: 210

Purity/Quality:

98%,99%, ^*data from raw suppliers

1H-Benzotriazole-1-carboxylicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)N1C2=CC=CC=C2N=N1
• Uses: New Benzotriazole ReagentsReactant for synthesis of azolecarboxylic acid derivatives

Technology Process of Methyl 1H-benzotriazole-1-carboxylate

There total 2 articles about Methyl 1H-benzotriazole-1-carboxylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

1,2,3-Benzotriazole (95-14-7,27556-51-0) + carbonic acid dimethyl ester (616-38-6) → 1-methyl-1H-benzo[d][1,2,3]triazole (13351-73-0) + 1H-benzotriazole-1-carboxylic acid methyl ester (86298-22-8)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; In N,N-dimethyl-formamide; at 95 ℃;

DOI:10.1080/00397911.2010.523151

Reference yield:

1-N-(1-ferrocenyl-1-methyl)ethylbenzotriazole (101006-59-1,654083-40-6,654083-57-5) + water (7732-18-5) + methyl chloroformate (79-22-1) → acetylferrocene (1271-55-2) + 1H-benzotriazole-1-carboxylic acid methyl ester (86298-22-8) + C19H17FeN3O2

Guidance literature:

1-N-(1-ferrocenyl-1-methyl)ethylbenzotriazole; With n-butyllithium; In tetrahydrofuran; hexane; at -70 - 20 ℃; Inert atmosphere;

methyl chloroformate; In tetrahydrofuran; hexane; Inert atmosphere;

water; In thiophene; hexane;

DOI:10.1007/s11172-012-0268-2

Reference yield: 74.0%

1H-benzotriazole-1-carboxylic acid methyl ester (86298-22-8) + phenylacetonitrile (140-29-4) → methyl 2-cyano-2-phenylacetate (30698-30-7)

Guidance literature:

phenylacetonitrile; With lithium diisopropyl amide; In tetrahydrofuran; diethyl ether; at 0 - 20 ℃; for 0.5h; Inert atmosphere;

1H-benzotriazole-1-carboxylic acid methyl ester; In tetrahydrofuran; diethyl ether; at 0 - 20 ℃; for 20h; Inert atmosphere;

DOI:10.1039/c8ob00462e

upstream raw materials:

1,2,3-Benzotriazole

carbonic acid dimethyl ester

1-N-(1-ferrocenyl-1-methyl)ethylbenzotriazole

water

Downstream raw materials:

2-methylbenzotriazole

1-methyl-1H-benzo[d][1,2,3]triazole

cyclohexyl-carbamic acid methyl ester

Carbonic acid (3S,7R,8S,9S,10R,11R,13S,14S)-7,11-bis-methoxycarbonyloxy-10,13-dimethyl-17-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester methyl ester