Ethyl 1-(tert-butyl)-1H-1,2,3-triazole-4-carboxylate

Basic Information

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CAS Number

98013-35-5

Molecular Formula

C9H15N3O2

Molecular Weight

197.24 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

SMILES

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CCOC(=O)C1=CN(N=N1)C(C)(C)C

InChI

InChI=1S/C9H15N3O2/c1-5-14-8(13)7-6-12(11-10-7)9(2,3)4/h6H,5H2,1-4H3

InChIKey

KQAQHURASVLKBV-UHFFFAOYSA-N

LogP

1.2097999999999998

Topological Polar Surface Area

57.010000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 5

Complexity

213

Synonyms & References

English

ethyl 1-tert-butyl-1H-1,2,3-triazole-4-carboxylate
98013-35-5
F30957
SCHEMBL1412523
AKOS027335398
AS-48434
Ethyl 1-(tert-butyl)-1H-1,2,3-triazole-4-carboxylate
1H-1,2,3-Triazole-4-carboxylic acid, 1-(1,1-dimethylethyl)-, ethyl ester
Ethyl1-(tert-butyl)-1H-1,2,3-triazole-4-carboxylate
SY244460
MFCD29059296
Ethyl 1-tert-butyltriazole-4-carboxylate
CS-W020497
YDA01335

MDL Number

MFCD29059296

FAQ

What are the physical and chemical properties of Ethyl 1-(tert-butyl)-1H-1,2,3-triazole-4-carboxylate (CAS: 98013-35-5)?

Ethyl 1-(tert-butyl)-1H-1,2,3-triazole-4-carboxylate is a crystalline solid with a molecular weight of approximately 238.27 g/mol. It is slightly soluble in water but highly soluble in organic solvents like ethanol and acetone. Chemically, it is mildly reactive but stable under normal conditions. It exhibits acidity due to the carboxylate group.

How is Ethyl 1-(tert-butyl)-1H-1,2,3-triazole-4-carboxylate (CAS: 98013-35-5) typically synthesized?

Ethyl 1-(tert-butyl)-1H-1,2,3-triazole-4-carboxylate is synthesized by reacting tert-butyl 1H-1,2,3-triazole-4-carboxylate with ethylamine. The reaction is typically conducted in an inert atmosphere to prevent side reactions, and the product can be purified by recrystallization or column chromatography.

What industries use Ethyl 1-(tert-butyl)-1H-1,2,3-triazole-4-carboxylate (CAS: 98013-35-5)?

Ethyl 1-(tert-butyl)-1H-1,2,3-triazole-4-carboxylate is used in pharmaceuticals for the synthesis of certain drugs, as a precursor in polymer synthesis to enhance material properties, and in the development of chemical sensors due to its functional group reactivity.

What precautions should be taken when handling Ethyl 1-(tert-butyl)-1H-1,2,3-triazole-4-carboxylate (CAS: 98013-35-5)?

When handling Ethyl 1-(tert-butyl)-1H-1,2,3-triazole-4-carboxylate, gloves and appropriate personal protective equipment (PPE) should be worn to protect against skin contact. Work should be carried out in a well-ventilated fume hood to avoid inhalation of fumes. Spills should be cleaned up using appropriate materials, and the compound should be stored in a cool, dry place away from incompatible materials. Always refer to the Safety Data Sheet (SDS) for detailed safety information.