Benzothiazoline

Base Information

• Chemical Name: Benzothiazoline
• CAS No.: 4433-52-7
• Molecular Formula: C7H7NS
• Molecular Weight: 137.205
• Hs Code.: 2934999090
• NSC Number: 81218
• UNII: T7B4556D2A
• DSSTox Substance ID: DTXSID30196142
• Nikkaji Number: J2.265.160I
• Wikidata: Q72445711
• Mol file: 4433-52-7.mol

Synonyms:2,3-dihydrobenzothiazole;benzothiazoline

Chemical Property of Benzothiazoline

Chemical Property:

• Vapor Pressure: 0.0148mmHg at 25°C
• Melting Point: 115-125℃ (DEC.)
• Refractive Index: 1.632
• Boiling Point: 257.1 °C at 760 mmHg
• PKA: 2.54±0.20(Predicted)
• Flash Point: 109.3 °C
• PSA: 37.33000
• Density: 1.203 g/cm³
• LogP: 2.29970
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 137.02992040
• Heavy Atom Count: 9
• Complexity: 105

Purity/Quality:

98%min ^*data from raw suppliers

BENZOTHIAZOLINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1NC2=CC=CC=C2S1

Technology Process of Benzothiazoline

There total 4 articles about Benzothiazoline 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: 85.0%

1,3-Benzothiazole (95-16-9) → 2,3-dihydro-benzothiazole (4433-52-7)

Guidance literature:

With ammonia borane; tris(pentafluorophenyl)borate; In toluene; at 80 ℃; for 8h; Schlenk technique; Inert atmosphere;

DOI:10.1039/c7cc04709f

Reference yield: 70.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-amino-benzenethiol (137-07-5) → 2,3-dihydro-benzothiazole (4433-52-7)

Guidance literature:

In ethanol; water; at 70 ℃;

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) → 2,3-dihydro-benzothiazole (4433-52-7)

Guidance literature:

With diethyl ether;

DOI:10.1021/ja01689a038 DOI:10.1021/ja01358a028

upstream raw materials:

formaldehyd

2-amino-benzenethiol

1,3-Benzothiazole

Downstream raw materials:

5-nitro-2-(4-methylphenyl)-benzothiazole

2-(1-ethoxyethyl)benzo[d]thiazole

2-(1,4-dioxan-2-yl)benzo[d]thiazole

3-(4-benzyloxy-3-trifluoromethylbenzoyl)-2,3-dihydro-1,3-benzothiazole

Refernces

• 1、 Uda, Junichiro,Kobashi, Seiichi,Miyata, Sachiho,Ashizawa, Naoki,Matsumoto, Koji,Iwanaga, Takashi. "Discovery of Dotinurad (FYU-981), a New Phenol Derivative with Highly Potent Uric Acid Lowering Activity". supporting information. p. 2017 - 2023. Retrieved 2020/11/09.
• 2、 Xia, Yun-Tao,Sun, Xiao-Tao,Zhang, Ling,Luo, Kai,Wu, Lei. "Metal-Free Hydrogen Atom Transfer from Water: Expeditious Hydrogenation of N-Heterocycles Mediated by Diboronic Acid". . p. 17151 - 17155. Retrieved 2016/11/23.