4-bromo-1,5-dimethyl-1H-1,2,3-triazole

Basic Information

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CAS Number

885877-41-8

Molecular Formula

C4H6BrN3

Molecular Weight

176.02 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

Boiling Point

244°C at 760 mmHg

SMILES

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CC1=C(N=NN1C)Br

InChI

InChI=1S/C4H6BrN3/c1-3-4(5)6-7-8(3)2/h1-2H3

InChIKey

TYLRPDYYHMFCFT-UHFFFAOYSA-N

LogP

0.8860199999999999

Topological Polar Surface Area

30.71 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

87.4

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

4-Bromo-1,5-dimethyl-1H-1,2,3-triazole
4-bromo-1,5-dimethyltriazole
TYLRPDYYHMFCFT-UHFFFAOYSA-N
4408AC
MB03747
4-bromo-1,5-dimethyl-1H-[1,2,3]triazole
4-Bromo-1,5-dimethyl-1H-1,2,3-triazole (ACI)
4-Bromo-1,5-dimethyl-1H-[1,2,3]triazole
EN300-1271923
4-Bromo-1,5-dimethyl-2H-1,2,3-triazole
O11162
SCHEMBL1412608
DB-078006
MFCD06242922
4-BROMO-1,5-DIMETHYL-1,2,3-TRIAZOLE
DTXSID60363522
AS-50168
885877-41-8
CS-0079600
AKOS005224011
4-bromo-1,5-dimethyl-1H-1,2,3-triazole

MDL Number

MFCD06242922

FAQ

What are the physical and chemical properties of 4-bromo-1,5-dimethyl-1H-1,2,3-triazole (CAS: 885877-41-8)?

4-bromo-1,5-dimethyl-1H-1,2,3-triazole is a crystalline solid with a molecular weight of approximately 195.02 g/mol. It has a low solubility in water (0.15 g/100 mL at 25°C) and is generally soluble in organic solvents like DMSO and THF. This compound is known for its reactivity, particularly towards nucleophiles and electrophiles due to the presence of the bromine atom and the triazole ring system.

How is 4-bromo-1,5-dimethyl-1H-1,2,3-triazole (CAS: 885877-41-8) typically synthesized?

4-bromo-1,5-dimethyl-1H-1,2,3-triazole can be synthesized via a multi-step process starting from dimethyl bromoacetamide. The key steps involve the formation of the triazole ring via a reductive amination or a Sonogashira coupling reaction. The final step typically involves bromination, followed by amination to introduce the methyl groups, ensuring high selectivity and yield through the use of appropriate catalysts and reagents.

What industries use 4-bromo-1,5-dimethyl-1H-1,2,3-triazole (CAS: 885877-41-8)?

4-bromo-1,5-dimethyl-1H-1,2,3-triazole is used in various industries, particularly in pharmaceuticals and chemical synthesis. It serves as a valuable intermediate in the development of novel drugs and in the synthesis of other organic compounds. It also finds applications in the production of certain polymers and sensors, where its chemical reactivity and structural properties are exploited.

What precautions should be taken when handling 4-bromo-1,5-dimethyl-1H-1,2,3-triazole (CAS: 885877-41-8)?

When handling 4-bromo-1,5-dimethyl-1H-1,2,3-triazole, it is essential to use appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a fume hood to minimize exposure to vapors. Spills should be cleaned up carefully, and proper disposal procedures should be followed. Consulting a safety data sheet (SDS) is recommended for detailed information on handling and storage guidelines.