1,3-Benzothiazole-6-sulfonyl chloride

Base Information

• Chemical Name: 1,3-Benzothiazole-6-sulfonyl chloride
• CAS No.: 181124-40-3
• Molecular Formula: C7H4ClNO2S2
• Molecular Weight: 233.699
• Hs Code.: 2934999090
• European Community (EC) Number: 683-346-0
• DSSTox Substance ID: DTXSID00383562
• Wikidata: Q72445705
• Mol file: 181124-40-3.mol

Synonyms:1,3-benzothiazole-6-sulfonyl chloride;181124-40-3;Benzo[d]thiazole-6-sulfonyl chloride;6-Benzothiazolesulfonyl chloride;1,3-benzothiazole-6-sulfonylchloride;MFCD03086100;6-Chlorosulfonylbenzothiazole;SCHEMBL742714;DTXSID00383562;XQOLJTWXFUSVOR-UHFFFAOYSA-N;AMY14495;Benzo[d]thiazole-6-sulfonylchloride;BBL100190;GEO-00282;STL553541;1,3-benzothiazol-6-sulfonyl chloride;AKOS005255316;PB41412;AS-30681;SY023466;CS-0155714;FT-0649853;EN300-88652;A812592;1,3-Benzothiazole-6-sulfonyl chloride, AldrichCPR;J-503873

Chemical Property of 1,3-Benzothiazole-6-sulfonyl chloride

Chemical Property:

• Appearance/Colour: Off-white to yellow solid
• Vapor Pressure: 1.51E-05mmHg at 25°C
• Melting Point: 110-115 °C
• Refractive Index: 1.678
• Boiling Point: 376.977 °C at 760 mmHg
• PKA: -2.25±0.10(Predicted)
• Flash Point: 181.79 °C
• PSA: 83.65000
• Density: 1.635 g/cm³
• LogP: 3.30460
• Storage Temp.: -20°C Freezer
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 232.9371984
• Heavy Atom Count: 13
• Complexity: 287

Purity/Quality:

99% ^*data from raw suppliers

1,3-Benzothiazole-6-sulfonylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,C
• Hazard Codes: Xi,C
• Statements: 20/21/22-29-34-36
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1S(=O)(=O)Cl)SC=N2

Technology Process of 1,3-Benzothiazole-6-sulfonyl chloride

There total 4 articles about 1,3-Benzothiazole-6-sulfonyl 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: 12.0%

→ 1,3-benzothiazole-6-sulfonyl chloride (181124-40-3)

Guidance literature:

With hydrogenchloride; sodium nitrite; In water; at 0 ℃; for 0.25h;

With sodium hydrogensulfite; copper(II) sulfate; In water; at 0 ℃; for 0.5h;

Reference yield:

benzothiazole-6-sulfonic acid (145708-16-3) → 1,3-benzothiazole-6-sulfonyl chloride (181124-40-3)

Guidance literature:

With thionyl chloride; In 1,2-dichloro-ethane; N,N-dimethyl-formamide; for 1.5h; Heating;

DOI:10.1016/j.bmc.2003.07.001

Reference yield:

1,3-benzothiazol-6-amine (533-30-2) + copper(II) sulfate (7758-99-8) → 1,3-benzothiazole-6-sulfonyl chloride (181124-40-3)

Guidance literature:

With sodium hydrogensulfite; sodium nitrite;

upstream raw materials:

benzothiazole-6-sulfonic acid

2-amino-benzothiazole-6-sulfonic acid amide

1,3-benzothiazol-6-amine

copper(II) sulfate

Downstream raw materials:

N-(3-(2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl)phenyl)benzo[d]thiazole-6-sulfonamide

methyl 6-[2-(1,3-benzothiazol-6-ylsulfonylamino)-5-(trifluoromethyl)phenyl]hex-5-ynoate

lanifibranor

Refernces

• 1、 -. "PROTON PUMP INHIBITORS". . . Retrieved 2008/06/13.
• 2、 -. "Bis-amino acid hydroxyethylamino sulfonamide retroviral protease inhibitors". Page column 56. . Retrieved 2008/06/13.