Benzothiazole, 2,2'-methylenebis-

Base Information

• Chemical Name: Benzothiazole, 2,2'-methylenebis-
• CAS No.: 1945-78-4
• Molecular Formula: C15H10N2S2
• Molecular Weight: 282.39
• Hs Code.: 29342000
• European Community (EC) Number: 217-744-9
• DSSTox Substance ID: DTXSID2062082
• Nikkaji Number: J199.763G
• Wikidata: Q81989833
• Mol file: 1945-78-4.mol

Synonyms:1945-78-4;2,2'-Methylenebisbenzothiazole;Benzothiazole, 2,2'-methylenebis-;Bis(benzo[d]thiazol-2-yl)methane;2-(1,3-benzothiazol-2-ylmethyl)-1,3-benzothiazole;2,2'-Methylenedibenzothiazole;EINECS 217-744-9;2,2'-methylenebis(1,3-benzothiazole);2,2/'-METHYLENEBISBENZOTHIAZOLE;2-[(1,3-benzothiazol-2-yl)methyl]-1,3-benzothiazole;Di-2-benzothiazolylmethane;MFCD00051395;Maybridge1_006808;bis-2-benzothiazolylmethane;Oprea1_055974;bis(2-benzothiazolyl) methane;Di(benzothiazole-2-yl)methane;dibenzo[d]thiazol-2-ylmethane;SCHEMBL226465;DTXSID2062082;HMS560N10;CCG-53438;GEO-01815;2,2'-methylenebis-1,3-benzothiazole;AKOS001083698;C15-H10-N2-S2;2-(2-benzothiazolylmethyl)benzothiazole;2,2'-methanediylbis(1,3-benzothiazole);AS-60958;BP-30125;CS-0086079;FT-0609311;M1390;EN300-16829;D91494;TOLUENE-4-SULFONICACID2-AMINO-PHENYLESTER;SR-01000642603-1;Z56788696

Chemical Property of Benzothiazole, 2,2'-methylenebis-

Chemical Property:

• Appearance/Colour: greenish-yellow to light green crystalline powder
• Melting Point: 92-96 °C
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 452.3 °C at 760 mmHg
• Flash Point: 216.5 °C
• PSA: 82.26000
• Density: 1.394 g/cm³
• LogP: 4.49680
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 282.02854067
• Heavy Atom Count: 19
• Complexity: 295

Purity/Quality:

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

2,2''-Methylenebisbenzothiazole ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 24/25-36-26

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)CC3=NC4=CC=CC=C4S3
• Uses: 2,2''-Methylenebisbenzothiazole is used in preparation of Bisbenzothiazolyl Methane Salicylaldehyde derivative and application as antibacterial agent.

Technology Process of Benzothiazole, 2,2'-methylenebis-

There total 9 articles about Benzothiazole, 2,2'-methylenebis- 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: 74.0%

2-amino-benzenethiol (137-07-5) + malononitrile (109-77-3) → di(1-methylbenzimidazol-2-yl)methane (1945-78-4)

Guidance literature:

In ethanol; for 6h; Inert atmosphere; Schlenk technique; Reflux;

DOI:10.1039/c4dt01008f

Reference yield: 55.0%

2-Methylbenzothiazole (120-75-2) + 2-chlorobenzo[d][1,3]thiazole (615-20-3) → di(1-methylbenzimidazol-2-yl)methane (1945-78-4)

Guidance literature:

With n-butyl magnesium bromide; In tetrahydrofuran; for 8h; Heating;

Reference yield: 49.0%

malonic acid (141-82-2) + 2-amino-benzenethiol (137-07-5) → di(1-methylbenzimidazol-2-yl)methane (1945-78-4)

Guidance literature:

With polyphosphoric acid; at 180 ℃;

DOI:10.1007/s11030-020-10115-0

upstream raw materials:

2-amino-benzenethiol

diethyl malonate

malonic acid

2-Methylbenzothiazole

Downstream raw materials:

2-(2,2-Bis-benzothiazol-2-yl-ethyl)-benzenesulfonic acid

Refernces

• 1、 Dauer, David-R.,Stalke, Dietmar. "Heterocyclic substituted methanides as promising alternatives to the ubiquitous nacnac ligand". . p. 14432 - 14439. Retrieved 2014.
• 2、 Elagab, Hamdi Ali. "Zr(IV) complexes of some heterocyclic ligands: Synthesis, characterization, and ethylene polymerization activity". . p. 742 - 761. Retrieved 2016/11/09.