1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl chloride

Base Information

• Chemical Name: 1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl chloride
• CAS No.: 664351-09-1
• Molecular Formula: C11H10ClN3O
• Molecular Weight: 235.673
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID10477502
• Wikidata: Q82310252

Synonyms:664351-09-1;1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl chloride;1-Benzyl-5-methyl-1H-[1,2,3]triazole-4-carbonyl chloride;1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carbonylchloride;1-benzyl-5-methyltriazole-4-carbonyl chloride;DTXSID10477502;1H-1,2,3-Triazole-4-carbonyl chloride, 5-methyl-1-(phenylmethyl)-;MFCD07780129;AKOS005072955;CS-0322699;H-20003;J-504308

Chemical Property of 1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl chloride

Chemical Property:

• Melting Point: 94-95°
• PSA: 47.78000
• LogP: 2.01380
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 235.0512396
• Heavy Atom Count: 16
• Complexity: 256

Purity/Quality:

99%, ^*data from raw suppliers

1-Benzyl-5-methyl-1H-[1,2,3]triazole-4-carbonyl chloride 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(N=NN1CC2=CC=CC=C2)C(=O)Cl

Technology Process of 1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl chloride

There total 5 articles about 1-benzyl-5-methyl-1H-1,2,3-triazole-4-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-benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid (54698-60-1) → 1-benzyl-5-methyl-1H-1,2,3-triazol-4-carbonyl chloride (664351-09-1)

Guidance literature:

With thionyl chloride; for 3h; Heating;

DOI:10.1016/j.ejmech.2003.09.003

Reference yield:

1-benzyl-5-methyl-1H-1,2,3-triazol-4-carboxylic acid ethyl ester (133992-58-2) → 1-benzyl-5-methyl-1H-1,2,3-triazol-4-carbonyl chloride (664351-09-1)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaOH / 2 h / Heating

2: SOCl₂ / 3 h / Heating

With sodium hydroxide; thionyl chloride;

DOI:10.1016/j.ejmech.2003.09.003

Reference yield:

1-benzyl-N-{1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]ethyl}-5-methyl-1H-1,2,3-triazole-4-carboxamide → 1-benzyl-5-methyl-1H-1,2,3-triazol-4-carbonyl chloride (664351-09-1)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / water; 1,4-dioxane / 130 °C / Schlenk technique; Inert atmosphere

2: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 3 h / 0 °C / Schlenk technique; Inert atmosphere

With hydrogenchloride; oxalyl dichloride; N,N-dimethyl-formamide; In 1,4-dioxane; dichloromethane; water;

DOI:10.1021/acs.orglett.7b01672

upstream raw materials:

1-benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

1-benzyl-5-methyl-1H-1,2,3-triazol-4-carboxylic acid ethyl ester

benzyl azide

benzyl bromide

Downstream raw materials:

N,N-diethyl-1-benzyl-4-carboxyamido-5-methyl-1H-1,2,3-triazole

1-benzyl-5-methyl-4-(N-methyl)carboxamido-1H-1,2,3-triazole

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