Acetic acid, (2-benzothiazolylthio)-

Base Information

• Chemical Name: Acetic acid, (2-benzothiazolylthio)-
• CAS No.: 6295-57-4
• Molecular Formula: C9H7NO2S2
• Molecular Weight: 225.292
• Hs Code.: 2934999090
• European Community (EC) Number: 228-565-0
• NSC Number: 11891
• UNII: 9H400WTE52
• DSSTox Substance ID: DTXSID5064209
• Nikkaji Number: J54.174E
• Wikidata: Q72439973
• ChEMBL ID: CHEMBL1373993
• Mol file: 6295-57-4.mol

Synonyms:2-(carboxymethylthio)benzothiazole

Chemical Property of Acetic acid, (2-benzothiazolylthio)-

Chemical Property:

• Vapor Pressure: 6.34E-08mmHg at 25°C
• Melting Point: 159°C
• Refractive Index: 1.727
• Boiling Point: 423.4 °C at 760 mmHg
• PKA: 3.23±0.10(Predicted)
• Flash Point: 209.9 °C
• PSA: 103.73000
• Density: 1.51 g/cm³
• LogP: 2.47300
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Insoluble in water
• Water Solubility.: 133mg/L at 20℃
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 224.99182081
• Heavy Atom Count: 14
• Complexity: 225

Purity/Quality:

98% ^*data from raw suppliers

(1,3-Benzothiazol-2-ylthio)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)SCC(=O)O
• Uses: (1,3-benzothiazol-2-ylthio)acetic acid is a useful research chemical.

Technology Process of Acetic acid, (2-benzothiazolylthio)-

There total 11 articles about Acetic acid, (2-benzothiazolylthio)- 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: 94.0%

ethyl 2-(benzo[d]thiazol-2-ylthio)acetate (24044-88-0) → 2-benzthiazole thioacetic acid (6295-57-4)

Guidance literature:

With water; sodium hydroxide; In methanol; at 20 ℃; for 19h;

DOI:10.1055/s-0029-1219185

Reference yield: 89.0%

bromoacetic acid (79-08-3) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 2-benzthiazole thioacetic acid (6295-57-4)

Guidance literature:

With potassium hydroxide; In ethanol; at 20 ℃; for 3h;

DOI:10.1016/j.ejmech.2018.08.044

Reference yield: 85.0%

2-Mercaptobenzothiazole (149-30-4,118090-09-8) + chloroacetic acid (79-11-8) → 2-benzthiazole thioacetic acid (6295-57-4)

Guidance literature:

With sodium hydroxide; In water; at 90 ℃; for 2h;

DOI:10.1007/BF02218873

upstream raw materials:

2-thioxo-3H-1,3-benzothiazole

chloroacetic acid

ethyl 2-(benzo[d]thiazol-2-ylthio)acetate

potassium 2-mercaptobenzothiazolate

Downstream raw materials:

2(3H)-Benzothiazolone

N-Benzothiazol-2-yl-2-(benzothiazol-2-ylsulfanyl)-acetamide

2-(Benzothiazol-2-ylsulfanyl)-N-[4-(4-methoxy-phenyl)-thiazol-2-yl]-acetamide

2-benzothiazol-2-ylsulfanyl-N-p-tolyl-acetamide

Refernces

• 1、 Hussein, Belal H.M.,Azab, Hassan A.,El-Azab, Mona F.,El-Falouji, Abdullah I.. "A novel anti-tumor agent, Ln(III) 2-thioacetate benzothiazole induces anti-angiogenic effect and cell death in cancer cell lines". . p. 99 - 109. Retrieved 2012.
• 2、 -. "Mercaptobenzothiazole imidazoline derivative and its preparation method and application (by machine translation)". Paragraph 0010; 0022; 0023. . Retrieved 2019/05/04.