2-(Chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one

Base Information

• Chemical Name: 2-(Chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one
• CAS No.: 13947-21-2
• Molecular Formula: C8H6 Cl N O3 S
• Molecular Weight: 231.66
• Hs Code.: 2934100090
• DSSTox Substance ID: DTXSID20367869
• Nikkaji Number: J564.809B
• Wikidata: Q82154010
• Pharos Ligand ID: 3D9W6DPCLHFH
• ChEMBL ID: CHEMBL299784
• Mol file: 13947-21-2.mol

Synonyms:13947-21-2;2-Chloromethyl-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one;2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one;CHEMBL299784;2-(Chloromethyl)benzo[d]isothiazol-3(2H)-one 1,1-dioxide;1,2-Benzisothiazol-3(2H)-one, 2-(chloromethyl)-, 1,1-dioxide;N-Chloromethylsaccharin;Enamine_005085;2-(chloromethyl) saccharin;SCHEMBL5899155;DTXSID20367869;RFAHYFCQZDZXLP-UHFFFAOYSA-N;HMS1408H03;2-(chloromethyl)-2,3-dihydro-1??,2-benzothiazole-1,1,3-trione;BDBM50282865;MFCD00661186;AKOS002664822;IDI1_007672;PD120339;CS-0159099;EN300-05051;SR-01000039834;SR-01000039834-1;Z56889123;2-Chloromethyl-1,2-benzisothiazole-1,1,3(2H)-trione;2-(Chloromethyl)benzo[d]isothiazol-3(2H)-one1,1-dioxide;2-[Chloromethyl]-1,2-benzisothiazol-3(2H)-one 1,1-dioxide;2-(Chloromethyl)-2,3-dihydro-1|E,2-benzothiazole-1,1,3-trione;2-Chloromethyl-1,1-dioxo-1,2-dihydro-6-benzo[d]isothiazol-3-one;2-(chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

Chemical Property of 2-(Chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one

Chemical Property:

• Vapor Pressure: 1.07E-06mmHg at 25°C
• Boiling Point: 402.8°Cat760mmHg
• Flash Point: 197.4°C
• PSA: 62.83000
• Density: 1.596g/cm³
• LogP: 2.04610
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 230.9756919
• Heavy Atom Count: 14
• Complexity: 348

Purity/Quality:

99% ^*data from raw suppliers

2-(chloromethyl)-2,3-dihydro-1,2-benzothiazole-1,1,3-trione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCl

Technology Process of 2-(Chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one

There total 5 articles about 2-(Chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one 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: 97.0%

N-(hydroxymethyl)saccharin (13947-20-1) → N-chloromethylsaccharin (13947-21-2)

Guidance literature:

With thionyl chloride; iron(III) chloride; In chloroform; for 1h; Heating;

DOI:10.1002/jhet.5570330315

Reference yield: 91.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + saccharin (81-07-2) → N-chloromethylsaccharin (13947-21-2)

Guidance literature:

With thionyl chloride; sodium hydrogensulfite; Heating;

DOI:10.1080/00397910601131437

Reference yield: 73.0%

sodium formaldehyde bisulfite (870-72-4) + saccharin (81-07-2) → N-chloromethylsaccharin (13947-21-2)

Guidance literature:

With thionyl chloride; Heating;

DOI:10.1081/SCC-100105876

upstream raw materials:

N-(hydroxymethyl)saccharin

sodium formaldehyde bisulfite

saccharin

formaldehyd

Downstream raw materials:

β-(2-carboxy-benzenesulfonylamino)-isobutyric acid

benzoyl-(2-benzoyloxymethyl-benzenesulfonyl)-methyl-amine

2-(diphenylphosphinoyl-methyl)-1,1-dioxo-1,2-dihydro-1λ⁶-benzo[d]isothiazol-3-one