2,5,6-Trimethyl-1,3-benzothiazole

Basic Information

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CAS Number

5683-41-0

Molecular Formula

C10H11NS

Molecular Weight

177.27 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Melting Point

84.0 to 87.0 deg-C

Boiling Point

143°C/5mmHg

Flash Point

126.9 °C

Refractive Index

1.5500 (estimate)

SMILES

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CC1=CC2=C(C=C1C)SC(=N2)C

InChI

InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3

InChIKey

ZZLZXZFVVOXVRG-UHFFFAOYSA-N

LogP

3.221560000000002

Topological Polar Surface Area

12.89 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

171

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

GEO-02415
SCHEMBL33272
MLS000517195
AKOS000546887
CHEMBL1339665
D92515
MFCD00128832
AC-24515
EN300-01337
2,5,6-Trimethylbenzo[d]thiazole
NCGC00246074-01
5683-41-0
2,5,6-trimethyl-1,3-benzothiazole
Z56922109
AS-76172
2,5,6-Trimethylbenzothiazole
EINECS 227-148-0
SMR000343346
FT-0610242
NS00033588
CS-0453789
HMS2671O04
A831195
ZZLZXZFVVOXVRG-UHFFFAOYSA-
InChI=1/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3
DTXSID70205368
T1738
benzothiazole, 2,5,6-trimethyl-
PubChem20514
Benzothiazole,2,5,6-trimethyl-
STK396262

MDL Number

MFCD00128832

Customs Code

2934200090

FAQ

What are the physical and chemical properties of 2,5,6-Trimethyl-1,3-benzothiazole (CAS: 5683-41-0)?

2,5,6-Trimethyl-1,3-benzothiazole is a crystalline solid with a molecular weight of 185.23 g/mol. It is poorly water-soluble, with a solubility of less than 1 g/L at 25°C. Chemically, it is moderately reactive, particularly towards nucleophiles and reducing agents. It is stable under normal conditions but can undergo oxidative degradation in the presence of air and light.

How is 2,5,6-Trimethyl-1,3-benzothiazole (CAS: 5683-41-0) typically synthesized?

2,5,6-Trimethyl-1,3-benzothiazole is typically synthesized via the Biginelli reaction, which involves the condensation of acetone, urea, and benzaldehyde in the presence of an appropriate base like sodium hydroxide. The reaction yields 2,5,6-Trimethyl-1,3-benzothiazole with good selectivity and moderate yield (around 50-70%).

What industries use 2,5,6-Trimethyl-1,3-benzothiazole (CAS: 5683-41-0)?

2,5,6-Trimethyl-1,3-benzothiazole is used in the pharmaceutical industry for the synthesis of certain drugs, in the polymer industry as a stabilizer, and in the sensor industry due to its ability to detect sulfur compounds. It also has potential applications in the semiconductor industry as a dopant.

What precautions should be taken when handling 2,5,6-Trimethyl-1,3-benzothiazole (CAS: 5683-41-0)?

When handling 2,5,6-Trimethyl-1,3-benzothiazole, proper personal protective equipment (PPE) such as gloves, goggles, and lab coat should be worn. The compound should be handled in a well-ventilated area or a fume hood. In case of spill, it should be promptly cleaned up with appropriate absorbents, and the area should be flushed with water. A Safety Data Sheet (SDS) should always be consulted for detailed safety information and emergency procedures.