1-Methyl-1h-1,2,3-benzotriazole-5-carbonyl chloride

Base Information

• Chemical Name: 1-Methyl-1h-1,2,3-benzotriazole-5-carbonyl chloride
• CAS No.: 423768-38-1
• Molecular Formula: C8H6 Cl N3 O
• Molecular Weight: 195.608
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60380178
• Wikidata: Q82170284
• Mol file: 423768-38-1.mol

Synonyms:423768-38-1;1-methyl-1h-1,2,3-benzotriazole-5-carbonyl chloride;1-methylbenzotriazole-5-carbonyl chloride;1-Methyl-1H-benzotriazole-5-carbonyl chloride;1-methyl-5-benzotriazolecarbonyl chloride;1-Methyl-1H-benzo[d][1,2,3]triazole-5-carbonyl chloride;1H-Benzotriazole-5-carbonylchloride, 1-methyl-;SCHEMBL241491;DTXSID60380178;WNWYKNCOAJIRNK-UHFFFAOYSA-N;MFCD03086164;FT-0608031;A825874

Chemical Property of 1-Methyl-1h-1,2,3-benzotriazole-5-carbonyl chloride

Chemical Property:

• Vapor Pressure: 3.16E-05mmHg at 25°C
• Melting Point: 125oC
• Boiling Point: 355.3oC at 760 mmHg
• Flash Point: 168.7oC
• PSA: 47.78000
• Density: 1.5g/cm3
• LogP: 1.34730
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 195.0199395
• Heavy Atom Count: 13
• Complexity: 223

Purity/Quality:

97% ^*data from raw suppliers

1-Methyl-1H-benzotriazole-5-carbonylchloride 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C:Corrosive
• Statements: 34
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C=C(C=C2)C(=O)Cl)N=N1

Technology Process of 1-Methyl-1h-1,2,3-benzotriazole-5-carbonyl chloride

There total 5 articles about 1-Methyl-1h-1,2,3-benzotriazole-5-carbonyl chloride 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-methyl-1H-benzo[d][1,2,3]triazole-5-carboxylic acid (305381-67-3) → 1-methyl-1H-1,2,3-benzotriazole-5-carbonyl chloride (423768-38-1)

Guidance literature:

With oxalyl dichloride; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1016/j.cclet.2017.02.004

Reference yield:

4-methylamino-3-nitro-benzoic acid methyl ester (36242-50-9) → 1-methyl-1H-1,2,3-benzotriazole-5-carbonyl chloride (423768-38-1)

Guidance literature:

Multi-step reaction with 4 steps

1: palladium 10% on activated carbon; hydrogen / ethyl acetate / 3 h / 20 °C

2: acetic acid; sodium nitrite / acetic acid / 18 h / 20 °C

3: sodium hydroxide / water / 4 h / 40 °C

4: oxalyl dichloride / dichloromethane / 1 h / 20 °C

With oxalyl dichloride; palladium 10% on activated carbon; hydrogen; acetic acid; sodium hydroxide; sodium nitrite; In dichloromethane; water; acetic acid; ethyl acetate;

DOI:10.1016/j.cclet.2017.02.004

Reference yield:

methyl 3-amino-4-(methylamino)benzoate (66315-16-0) → 1-methyl-1H-1,2,3-benzotriazole-5-carbonyl chloride (423768-38-1)

Guidance literature:

Multi-step reaction with 3 steps

1: acetic acid; sodium nitrite / acetic acid / 18 h / 20 °C

2: sodium hydroxide / water / 4 h / 40 °C

3: oxalyl dichloride / dichloromethane / 1 h / 20 °C

With oxalyl dichloride; acetic acid; sodium hydroxide; sodium nitrite; In dichloromethane; water; acetic acid;

DOI:10.1016/j.cclet.2017.02.004

upstream raw materials:

4-methylamino-3-nitro-benzoic acid methyl ester

methyl 3-amino-4-(methylamino)benzoate

1-methyl-1H-benzo[d][1,2,3]triazole-5-carboxylic acid

4-(methylamino)-3-nitrobenzoic acid

Downstream raw materials:

ethyl 1-methyl-1H-benzo[d][1,2,3]triazole-5-carboxylate

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