6-Benzothiazolecarboxaldehyde

Base Information

• Chemical Name: 6-Benzothiazolecarboxaldehyde
• CAS No.: 19989-67-4
• Molecular Formula: C8H5NOS
• Molecular Weight: 163.2
• Hs Code.: 29342080
• European Community (EC) Number: 695-167-5
• DSSTox Substance ID: DTXSID40568033
• Wikidata: Q72445669
• Mol file: 19989-67-4.mol

Synonyms:19989-67-4;6-Benzothiazolecarboxaldehyde;Benzo[d]thiazole-6-carbaldehyde;1,3-benzothiazole-6-carbaldehyde;1,3-Benzothiazole-6-carboxaldehyde;MFCD03086101;6-Benzothiazolecarboxaldehyde(8CI,9CI);6-Formylbenzothiazole;6-Benzothiazolecarbaldehyde;SCHEMBL1418925;DTXSID40568033;GEO-02723;AKOS015898847;CS-W019747;AC-27169;DS-15415;SY101742;A4376;EN300-6769293;W-200203;Z1255419863

Chemical Property of 6-Benzothiazolecarboxaldehyde

Chemical Property:

• Boiling Point: 311.4 °C at 760 mmHg
• PKA: -0.32±0.10(Predicted)
• Flash Point: 142.1 °C
• PSA: 58.20000
• Density: 1.384 g/cm³
• LogP: 2.10880
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 163.00918496
• Heavy Atom Count: 11
• Complexity: 162

Purity/Quality:

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

6-Benzothiazolecarboxaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C=O)SC=N2

Technology Process of 6-Benzothiazolecarboxaldehyde

There total 6 articles about 6-Benzothiazolecarboxaldehyde 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: 88.0%

(1,3-benzothiazol-6-yl)methanol (19989-66-3) → 1,3-benzothiazole-6-carboxyaldehyde (19989-67-4)

Guidance literature:

With manganese(IV) oxide; In dichloromethane; at 20 ℃; for 16h;

Reference yield: 61.0%

→ 1,3-benzothiazole-6-carboxyaldehyde (19989-67-4)

Guidance literature:

Reference yield:

benzothiazole-6-carboxylic acid (3622-35-3) → 1,3-benzothiazole-6-carboxyaldehyde (19989-67-4)

Guidance literature:

Multi-step reaction with 3 steps

1: thionyl chloride / 2 h / 60 °C / Inert atmosphere

2: diisobutylaluminium hydride / tetrahydrofuran; hexane / 2 h / -78 °C

3: manganese(IV) oxide / dichloromethane / 16 h / 20 °C

With manganese(IV) oxide; thionyl chloride; diisobutylaluminium hydride; In tetrahydrofuran; hexane; dichloromethane;

upstream raw materials:

(1,3-benzothiazol-6-yl)methanol

ethyl 1,3-benzothiazole-6-carboxylate

ethyl 4-amino-3-thiocyanatobenzoate

benzothiazole-6-carboxylic acid

Downstream raw materials:

6-(2-Nitro-1-hydroxy-ethyl)-benzothiazol

Refernces

• 1、 -. "NONPEPTIDIC INHIBITORS OF CRUZAIN". Page/Page column 49; 51. . Retrieved 2009/07/17.
• 2、 -. "AZOLIDINONE-VINYL FUSED-BENZENE DERIVATIVES". Page 69. . Retrieved 2008/06/13.