1-(Methylsulfonyl)-1H-benzotriazole

Base Information

• Chemical Name: 1-(Methylsulfonyl)-1H-benzotriazole
• CAS No.: 37073-15-7
• Molecular Formula: C7H7 N3 O2 S
• Molecular Weight: 197.217
• Hs Code.: 2933990090
• European Community (EC) Number: 625-247-7
• DSSTox Substance ID: DTXSID00355128
• Nikkaji Number: J1.762.244G
• Wikidata: Q82133795
• Mol file: 37073-15-7.mol

Synonyms:37073-15-7;1-(Methylsulfonyl)-1H-benzotriazole;1-(methylsulfonyl)-1H-benzo[d][1,2,3]triazole;1-methylsulfonylbenzotriazole;1-methylsulfonyl-1h-benzotriazole;1-Methanesulfonyl-1H-benzotriazole;1-methanesulfonyl-1H-1,2,3-benzotriazole;1H-Benzotriazole, 1-(methylsulfonyl)-;Cambridge id 5284919;SCHEMBL439391;1-(methylsulfonyl)benzotriazole;DTXSID00355128;OMMZSDGGKVRGGP-UHFFFAOYSA-N;MFCD00595638;1-(methylsulphonyl)-1H-benzotriazole;AKOS002279118;CS-W010568;1-Methanesulfonyl-1H-benzotriazole,95%;AS-66537;1-(Methylsulfonyl)-1H-benzotriazole, 95%;1-(methylsulfonyl)-1H-1,2,3-benzotriazole;D83205

Chemical Property of 1-(Methylsulfonyl)-1H-benzotriazole

Chemical Property:

• Vapor Pressure: 6.38E-06mmHg at 25°C
• Melting Point: 108-112 °C(lit.)
• Refractive Index: 1.698
• Boiling Point: 378.2°C at 760 mmHg
• Flash Point: 182.5°C
• PSA: 73.23000
• Density: 1.54g/cm³
• LogP: 1.31980
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 197.02589765
• Heavy Atom Count: 13
• Complexity: 285

Purity/Quality:

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

1-(Methylsulfonyl)benzotriazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-41
• Safety Statements: 26-36/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)N1C2=CC=CC=C2N=N1
• Uses: 1-Methylsulfonyl-1H-benzotriazole is used as pharmaceutical intermediate.

Technology Process of 1-(Methylsulfonyl)-1H-benzotriazole

There total 4 articles about 1-(Methylsulfonyl)-1H-benzotriazole 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: 100.0%

1,2,3-Benzotriazole (95-14-7,27556-51-0) + methanesulfonyl chloride (124-63-0) → 1-(methanesulfonyl)-1H-1,2,3-benzotriazole (37073-15-7)

Guidance literature:

With pyridine; In toluene; at 0 - 20 ℃; Inert atmosphere;

Reference yield: 61.0%

1,2,3-Benzotriazole (95-14-7,27556-51-0) + sodium methansulfinate (20277-69-4) → 1-(methanesulfonyl)-1H-1,2,3-benzotriazole (37073-15-7)

Guidance literature:

With iodine; In water; ethyl acetate; at 20 ℃; for 3h;

DOI:10.1016/j.cclet.2016.03.024

Reference yield: 60.0%

methanesulfonyl chloride (124-63-0) + 1-(trimethylsilyl)-1H-benzotriazole (43183-36-4) → 1-(methanesulfonyl)-1H-1,2,3-benzotriazole (37073-15-7)

Guidance literature:

at 80 ℃; for 3h;

DOI:10.1016/S0040-4020(01)80459-2

upstream raw materials:

methanesulfonyl chloride

1-(trimethylsilyl)-1H-benzotriazole

1,2,3-Benzotriazole

sodium methansulfinate

Downstream raw materials:

1-(4-Pyridylcarbonyl)benzotriazole

2-furoyl-1H-1,2,3-benzotriazole

1-(4-methoxybenzoyl)-1H-1,2,3-benzotriazole

Methyl-<2>thienylsulfon

Refernces

• 1、 -. "DOPAMINE D3 RECEPTOR ANTAGONISTS COMPOUNDS". Page/Page column 108. . Retrieved 2016/05/19.
• 2、 Wu, Sixue,Zhang, Yikun,Yan, Jie. "Convenient sulfonylation of benzotriazoles with the in situ–generated sulfonyl bromides". supporting information. p. 1432 - 1437. Retrieved 2016/09/14.