2-Fluorobenzothiazole

Base Information

• Chemical Name: 2-Fluorobenzothiazole
• CAS No.: 1123-98-4
• Molecular Formula: C7H4FNS
• Molecular Weight: 153.18
• Hs Code.: 29342080
• European Community (EC) Number: 214-384-4
• UNII: 5LKM8HMH9X
• DSSTox Substance ID: DTXSID90149992
• Nikkaji Number: J203.360G
• Wikidata: Q72479196
• Mol file: 1123-98-4.mol

Synonyms:2-Fluorobenzothiazole;1123-98-4;2-Fluoro-1,3-benzothiazole;2-Fluorobenzo[d]thiazole;Benzothiazole, 2-fluoro-;EINECS 214-384-4;MFCD00047254;2-Benzothiazolyl Fluoride;2-Fluoro-benzothiazole;FLUOROBENZOTHIAZOLE;5LKM8HMH9X;SCHEMBL1572158;2-Fluoro-1,3-benzothiazole #;DTXSID90149992;BBL100477;GEO-01392;STL554271;AKOS005254498;AC-6242;FS-1120;CS-0215971;F0180;FT-0612416;EN300-315877;T71604;A802568;W-200086

Chemical Property of 2-Fluorobenzothiazole

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 0.0418mmHg at 25°C
• Refractive Index: n20/D 1.585(lit.)
• Boiling Point: 246.8 °C at 760 mmHg
• PKA: 0.57±0.10(Predicted)
• Flash Point: 103 °C
• PSA: 41.13000
• Density: 1.386 g/cm³
• LogP: 2.43540
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 153.00484847
• Heavy Atom Count: 10
• Complexity: 131

Purity/Quality:

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

2-Fluorobenzothiazole ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)F

Technology Process of 2-Fluorobenzothiazole

There total 8 articles about 2-Fluorobenzothiazole 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: 89.0%

2-bromo-1,3-benzothiazole (2516-40-7) → 2-fluoro-1,3-benzothiazole (1123-98-4)

Guidance literature:

With potassium fluoride; [2.2.2]cryptande; In dimethyl sulfoxide; at 150 ℃; for 0.166667h; Microwave irradiation;

DOI:10.1016/j.tetlet.2010.09.037

Reference yield: 82.0%

→ 2-fluoro-1,3-benzothiazole (1123-98-4)

Guidance literature:

With potassium fluoride; In water; dimethyl sulfoxide; at 20 ℃;

Reference yield: 75.0%

2-amino-benzthiazole (136-95-8,102337-98-4,84293-42-5) → 2-fluoro-1,3-benzothiazole (1123-98-4)

Guidance literature:

With pyridine hydrogenfluoride; sodium nitrite; 1.) O deg C, 20 min, 2.) 50 deg C, 1 h;

DOI:10.1016/0040-4020(95)00867-8

upstream raw materials:

2-amino-benzthiazole

2-bromo-1,3-benzothiazole

[(4-chlorophenyl)thio]pentafluorobenzene

2-chlorobenzo[d][1,3]thiazole

Downstream raw materials:

4-fluorobenzonitrile

1-(2-benzothiazolyl)benzothiazolone

C₃₄H₄₀F₃N₅O₆S₂

3-chloro-4-fluorobenzonitrile

Refernces

• 1、 -. "Method for pipeline continuous fluorination with fluorine salt as fluorine source". Paragraph 0056-0061; 0094-009; 0097. . Retrieved 2021/10/27.
• 2、 Arisawa, Mieko. "Rhodium-catalyzed synthesis of unsymmetric di(heteroaryl) compounds via heteroaryl exchange reactions". . p. 643 - 648. Retrieved 2019/04/30.