Methyl 2-(sulfamoylmethyl)benzoate

Base Information

• Chemical Name: Methyl 2-(sulfamoylmethyl)benzoate
• CAS No.: 112941-26-1
• Molecular Formula: C9H11NO4S
• Molecular Weight: 229.257
• Hs Code.: 2935009090
• European Community (EC) Number: 419-010-5,680-239-0
• DSSTox Substance ID: DTXSID20879518
• Nikkaji Number: J806.202A
• Wikidata: Q72515326
• Mol file: 112941-26-1.mol

Synonyms:112941-26-1;methyl 2-(sulfamoylmethyl)benzoate;o-Carbomethoxybenzyl sulfonamide;METHYL 2-[(AMINOSULFONYL)METHYL]BENZOATE;Methyl 2-(Aminosulfonylmethyl)benzoate;2-(Methyl formate)benzyl sulfonamide;2-CARBOMETHOXYBENZYL SULFONAMIDE;Benzoic acid, 2-((aminosulfonyl)methyl)-, methyl ester;2-(METHYLFORMATE)BENZYLSULFONAMIDE;Methyl 2-((aminosulfonyl)methyl)benzoate;Benzoic acid, 2-[(aminosulfonyl)methyl]-, methyl ester;EC 419-010-5;SCHEMBL4880583;methyl-a-aminosulfonyl-o-toluate;2-methoxycarbonylbenzylsulfonamide;methyl2-(sulfamoylmethyl)benzoate;2-(Carbomethoxybenzyl sulfonamide;DTXSID20879518;(2-methoxycarbonylbenzyl)sulfonamide;MFCD03265370;AKOS008901296;AB13872;Benzoic acid,2-[(AmSO2)Me]-,Me ester;TS-00595;CS-0134080;M1867;NS00002013;METHYL 2-[(SULPHAMOYL)METHYL]BENZOATE;D91545;EN300-679636;2-(Aminosulfonylmethyl)benzoic Acid Methyl Ester;A802705;J-002878

Chemical Property of Methyl 2-(sulfamoylmethyl)benzoate

Chemical Property:

• Appearance/Colour: white crystal
• Vapor Pressure: 1.37E-07mmHg at 25°C
• Melting Point: 100 °C
• Refractive Index: 1.566
• Boiling Point: 429.8 °C at 760 mmHg
• PKA: 10.15±0.60(Predicted)
• Flash Point: 213.7 °C
• PSA: 94.84000
• Density: 1.361 g/cm³
• LogP: 2.04280
• Storage Temp.: Refrigerator, under inert atmosphere
• Solubility.: Acetonitrile (Slightly), Chloroform (Slightly)
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 229.04087901
• Heavy Atom Count: 15
• Complexity: 320

Purity/Quality:

498% ^*data from raw suppliers

o-Carbomethoxybenzyl sulfonamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1CS(=O)(=O)N
• Uses: o-Carbomethoxybenzyl Sulfonamide is a useful reactant in organic synthesis.

Technology Process of Methyl 2-(sulfamoylmethyl)benzoate

There total 7 articles about Methyl 2-(sulfamoylmethyl)benzoate 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: 97.4%

[[((1,1-dimethylethyl)amino)sulfonyl]methyl]benzoic acid methyl ester (415916-11-9) → methyl 2-[(aminosulfonyl)methyl]benzoate (112941-26-1)

Guidance literature:

With trifluoroacetic acid; at 20 ℃; for 3.5h; Time;

Reference yield: 95.0%

2-(Chlorosulfonylmethyl)benzoic acid methyl ester (103342-27-4) → methyl 2-[(aminosulfonyl)methyl]benzoate (112941-26-1)

Guidance literature:

With ammonia; acetic acid; In 1,2-dichloro-benzene; at 10 - 50 ℃; for 5h; Temperature;

Reference yield:

o-(chloromethyl)benzoic acid methyl ester (34040-62-5) → methyl 2-[(aminosulfonyl)methyl]benzoate (112941-26-1)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium thiosulfate / water / 3 h / 70 °C

2: water; chlorine / 1,2-dichloro-benzene / 5 h / 10 - 30 °C

3: ammonia; acetic acid / 1,2-dichloro-benzene / 5 h / 10 - 50 °C

With ammonia; water; chlorine; sodium thiosulfate; acetic acid; In water; 1,2-dichloro-benzene;

upstream raw materials:

[[((1,1-dimethylethyl)amino)sulfonyl]methyl]benzoic acid methyl ester

2-(Chlorosulfonylmethyl)benzoic acid methyl ester

ortho-methylbenzoic acid

2-(chloromethyl)benzoic acid

Refernces

• 1、 -. "Production method of methyl o-formate benzyl sulfonamide". Page/Page column 6-9. . Retrieved 2020/09/12.
• 2、 -. "Herbicidal compounds, their production and use". . . Retrieved 2008/06/13.