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Benzothiazole

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Benzothiazole Basic information

Product Name:
Benzothiazole
Synonyms:
  • Benzothiazote
  • BENZOTHIAZOLE 96+%
  • Benzothiazole (6CI,8CI,9CI)
  • Benzothiazole,97%
  • Benzthiazole
  • o-2857
  • USAF ek-4812
  • usafek-4812
CAS:
95-16-9
MF:
C7H5NS
MW:
135.19
EINECS:
202-396-2
Product Categories:
  • Aromatics
  • Heterocycles
  • Sulfur & Selenium Compounds
  • Building Blocks
  • Heterocyclic Building Blocks
  • Thiazoles
  • A-B
  • Alphabetical Listings
  • Flavors and Fragrances
  • Organoborons
  • Pharmaceutical Intermediates
  • BENZOTHIAZOLE
  • Sulphur Derivatives
  • Organics
Mol File:
95-16-9.mol
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Benzothiazole Chemical Properties

Melting point:
2 °C(lit.)
Boiling point:
231 °C(lit.)
Density 
1.238 g/mL at 25 °C(lit.)
vapor density 
4.66 (vs air)
vapor pressure 
34 mm Hg ( 131 °C)
FEMA 
3256 | BENZOTHIAZOLE
refractive index 
n20/D 1.642(lit.)
Flash point:
>230 °F
storage temp. 
Refrigerator
solubility 
3g/l
form 
Liquid
pka
0.85±0.10(Predicted)
color 
Clear yellow-brown to brown
Odor
odor of quinoline, sltly water-sol
explosive limit
0.9-8.2%(V)
Water Solubility 
slightly soluble
JECFA Number
1040
Merck 
14,1107
BRN 
109468
Stability:
Stable - regarded as highly persistent in the environment. Incompatible with strong oxidizing agents. Combustion products: nitrogen oxides, carbon monoxide, carbon dioxide, sulphur oxides.
InChIKey
IOJUPLGTWVMSFF-UHFFFAOYSA-N
CAS DataBase Reference
95-16-9(CAS DataBase Reference)
NIST Chemistry Reference
Benzothiazole(95-16-9)
EPA Substance Registry System
Benzothiazole (95-16-9)
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Safety Information

Hazard Codes 
Xn,T,Xi
Risk Statements 
22-20/21/22-36-25-24-20
Safety Statements 
23-26-36-36/37-45
RIDADR 
2810
WGK Germany 
2
RTECS 
DL0875000
TSCA 
Yes
HazardClass 
6.1
PackingGroup 
III
HS Code 
29342080
Hazardous Substances Data
95-16-9(Hazardous Substances Data)
Toxicity
LD50 i.v. in mice: 95±3 mg/kg (Domino)

MSDS

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Benzothiazole Usage And Synthesis

Description

Benzothiazole and its derivative are recognized as the most important heterocyclic compounds. This series of compounds is of particular interests. It has various kinds of pharmacological properties and has been included in many kinds of natural products and pharmaceutical agents. The broad spectrum of pharmacological activity in individual benzothiazole derivative enables it to serve as unique and valuable scaffolds for experimental drug design. It is already known that benzothiazole and its derivative has various biological applications including anticancer, antimicrobial, anticonvulsant, antiviral, antidiabetic, antipsychotic, antiinflammatory, analgesic, fungicidal and diuretic. Its derivatives also have many applications in polymer chemistry, dyes, drugs, and silver photography as well as rubber industry.

Chemical Properties

yellow liquid with an unpleasant odour

Chemical Properties

Benzothiazole has a delicate, persistent, rose-like odor similar to that of quinoline.

Occurrence

Reported found in apricot, cooked asparagus, mozzarella cheese, skim milk powder, roasted beef, beer, malt whiskey, coconut meat, fresh mango, cooked broccoli and kelp.

Uses

In organic synthesis.

Uses

Various benzothiazole-benzamides synthesized were evaluated for their analgesic and antidepressant activities.

Definition

ChEBI: An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.

Preparation

By refluxing a mixture of zinc o-aminophenylsulfide and formic acid, followed by steam distillation of the alkalized reaction mixture; by heating formanilid or dimethylaniline with sulfur; by oxidation of 2-mercaptobenzothiazole or of the corresponding disulfide.

Aroma threshold values

Detection: 80 to 450 ppb

Taste threshold values

Taste characteristics at 3 ppm: meaty, vegetative, brown, cooked, beefy and coffee-like.

Synthesis Reference(s)

Journal of the American Chemical Society, 77, p. 6559, 1955 DOI: 10.1021/ja01629a041

Hazard

Highly toxic by ingestion.

Safety Profile

Poison by ingestion,intraperitoneal, intravenous, and possibly other routes.When heated to decomposition it emits very toxic fumesof SOx, CN??, and NOx.

References

Gupta, Akhilesh, and S. Rawat. "Synthesis and cyclization of benzothiazole." J. of Current Pharmaceutical Research 3.1 (2010): 13-25.
Keri, Rangappa S., et al. "A comprehensive review in current developments of benzothiazole-based molecules in medicinal chemistry." European journal of medicinal chemistry 89 (2015): 207-251.
Khokra, Sukhbir L., et al. "Common methods to synthesize benzothiazole derivatives and their medicinal significance: a review." International Journal of Pharmaceutical Sciences and Research 2.6 (2011): 1356.

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