2-(Heptan-3-yl)-1,3-benzothiazole

Base Information

• Chemical Name: 2-(Heptan-3-yl)-1,3-benzothiazole
• CAS No.: 6278-74-6
• Molecular Formula: C14H19NS
• Molecular Weight: 233.3724
• NSC Number: 34446
• DSSTox Substance ID: DTXSID70283949
• Nikkaji Number: J3.524.354B
• Mol file: 6278-74-6.mol

Synonyms:6278-74-6;2-(heptan-3-yl)-1,3-benzothiazole;NSC34446;DTXSID70283949;NSC-34446

Chemical Property of 2-(Heptan-3-yl)-1,3-benzothiazole

Chemical Property:

• Vapor Pressure: 0.000509mmHg at 25°C
• Boiling Point: 323°C at 760 mmHg
• Flash Point: 140.5°C
• Density: 1.049g/cm³
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 233.12382078
• Heavy Atom Count: 16
• Complexity: 207

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)C1=NC2=CC=CC=C2S1

Technology Process of 2-(Heptan-3-yl)-1,3-benzothiazole

There total 4 articles about 2-(Heptan-3-yl)-1,3-benzothiazole 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: 78.0%

1,3-Benzothiazole (95-16-9) + tertiary butyl per-2-ethylhexanoate (3006-82-4) → 2-(3-heptyl)benzothiazole (6278-74-6)

Guidance literature:

With iron(III) trifluoromethanesulfonate; In acetonitrile; at 80 ℃; for 5h; Inert atmosphere; Schlenk technique; Green chemistry;

DOI:10.1021/acs.orglett.6b03287

Reference yield: 61.0%

d,l-2-ethylhexanal (123-05-7) + 2-amino-benzenethiol (137-07-5) → 2-(3-heptyl)benzothiazole (6278-74-6)

Guidance literature:

With tetradecane; In 1,3,5-trimethyl-benzene; for 3h; Inert atmosphere; Reflux;

DOI:10.1016/j.tetlet.2015.06.073

Reference yield:

2-methylmercaptobenzothiazole (615-22-5) + C7H15ClMg (1415919-14-0) → 2-(3-heptyl)benzothiazole (6278-74-6)

Guidance literature:

With buta-1,3-diene; nickel dichloride; In tetrahydrofuran; at -78 - 50 ℃; under 760.051 Torr; Schlenk technique; Inert atmosphere;

DOI:10.1002/chem.201203413

upstream raw materials:

2-methylmercaptobenzothiazole

C₇H₁₅ClMg

d,l-2-ethylhexanal

2-amino-benzenethiol

Refernces

• 1、 Chaudhari, Chandan,Siddiki, S.M.A. Hakim,Shimizu, Ken-Ichi. "Acceptorless dehydrogenative synthesis of benzothiazoles and benzimidazoles from alcohols or aldehydes by heterogeneous Pt catalysts under neutral conditions". . p. 4885 - 4888. Retrieved 2015/07/28.