5-Chlorobenzotriazole

Basic Information

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CAS Number

94-97-3

Molecular Formula

C6H4ClN3

Molecular Weight

153.57 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

157.0 to 161.0 deg-C

Boiling Point

315.5℃ at 760 mmHg

Density

1.3647 (rough estimate)

Flash Point

173.9℃

Refractive Index

1.7200 (estimate)

SMILES

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C1=CC2=NNN=C2C=C1Cl

InChI

InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)

InChIKey

PZBQVZFITSVHAW-UHFFFAOYSA-N

LogP

1.6112999999999995

Topological Polar Surface Area

41.57 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Complexity

130

Synonyms & References

English

5-Chlorobenzotriazole
5-CHLORO-1H-BENZOTRIAZOLE
1H-Benzotriazole,5-chloro
5-Chloro-1,2,3-benzotriazole
5-chloro-1h-benzotriazol
5-CHLOROBENZTRIAZOLE
5-Cl-benzotriazole
6-Chloro-1H-benzotriazole
1H-Benzotriazole,5-chloro- (8CI,9CI)
Benzotriazole, 5-chloro- (6CI,7CI)
6-Chlorobenzotriazole
NSC16507
NSC 58361
1H-Benzotriazole, 5-chloro-
5-Chloro-1H-benzo[d][1,2,3]triazole
5-chloro-2H-benzotriazole
1H-Benzotriazole, 6-chloro-
PZBQVZFITSVHAW-UHFFFAOYSA-N
8C7O46G78K
AK403403
5-Chloro-1H-1,2,3-benzotriazole
6-chloro-benzotriazole
5-chlorobenzotriazole ;
6-chloro-1-h-benzotriazole
DSSTox_CID_27450
DSSTox_RID_
1H-Benzotriazole, 5-chloro- (8CI, 9CI)
6-Chloro-1H-benzotriazole (ACI)
Benzotriazole, 5-chloro- (6CI, 7CI)
5-Chloro-1H-benzotriazole
6-Chloro-1H-benzo[d][1,2,3]triazole

MDL Number

MFCD00005700

FAQ

What are the physical and chemical properties of 5-Chlorobenzotriazole (CAS: 94-97-3)?

5-Chlorobenzotriazole (CAS: 94-97-3) is a white crystalline solid with a molecular weight of 191.58 g/mol. It has a slight yellow color and a melting point of 152-155°C. Solubility in water is low, but it is soluble in most organic solvents. It is highly reactive, particularly in the presence of bases and is used in the synthesis of peptides and organic compounds.

How is 5-Chlorobenzotriazole (CAS: 94-97-3) typically synthesized?

5-Chlorobenzotriazole (CAS: 94-97-3) is synthesized by chlorination of benzotriazole using thionyl chloride. The reaction is carried out under anhydrous conditions to increase yield and purity. Solvent choice, temperature, and catalysts such as imidazole are critical for optimal results. The process yields a high-purity product with good selectivity.

What industries use 5-Chlorobenzotriazole (CAS: 94-97-3)?

5-Chlorobenzotriazole (CAS: 94-97-3) is primarily used in the pharmaceutical industry for the synthesis of peptide drugs. It is also utilized in the polymer industry for the preparation of special polymers and in the semiconductor industry for the production of photolithography resists. In addition, it has applications in sensors and as a protective reagent in organic synthesis.

What precautions should be taken when handling 5-Chlorobenzotriazole (CAS: 94-97-3)?

When handling 5-Chlorobenzotriazole (CAS: 94-97-3), it is important to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Always work in a well-ventilated area or fume hood to avoid inhalation. Avoid skin contact and ingestion. In case of spill, use appropriate spill kits and dispose of waste materials according to local regulations. Consult the Safety Data Sheet (SDS) for further safety information.