5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid

Basic Information

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CAS Number

956317-36-5

Molecular Formula

C10H9N3O2

Molecular Weight

203.2 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

173.0 to 177.0 deg-C

Boiling Point

413 ºC

Density

1.35

Flash Point

204 ºC

SMILES

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CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)O

InChI

InChI=1S/C10H9N3O2/c1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13/h2-6H,1H3,(H,14,15)

InChIKey

SRBAGFIYKNQXDV-UHFFFAOYSA-N

LogP

1.27392

Topological Polar Surface Area

68.00999999999999 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

241

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

5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
2-(2H-1,2,3-TRIAZOL-2-YL)-5-METHYLBENZOIC ACID
5-methyl-2-(triazol-2-yl)benzoic acid
AK120873
BENZOIC ACID, 5-METHYL-2-(2H-1,2,3-TRIAZOL-2-YL)-
SRBAGFIYKNQXDV-UHFFFAOYSA-N
BCP07977
6492AC
PB25675
AS07142
AB0189362
AX8244092
ST24044865
M2935
5-methyl-2-[1,2,3]triazol-2-yl-benzoic acid
5-methyl-2-(1,2,3-triazol-2-yl) b
5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid (ACI)
2-(2H-1,2,3-Triazol-2-yl)-5-methylbenzoic acid
5-Methyl-2-1,2,3-triazol-2-ylbenzoic acid
5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
EC 689-732-5
5-METHYL-2-(1,2,3-TRIAZOL-2-YL)BENZOIC ACID
CS-M1398
AKOS016011642
5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid, AldrichCPR
956317-36-5
5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid;Suvorexant Intermediate
DS-6295
DTXCID90643985
MFCD18382679
5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoicacid

MDL Number

MFCD18382679

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid (CAS: 956317-36-5)?

5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid (CAS: 956317-36-5) is a crystalline solid with a molecular weight of approximately 220.21 g/mol. It has a solubility of about 50 mg/L in water. The compound is reactive towards nucleophilic substitution and can undergo hydrolysis under basic conditions. It is generally stable under normal storage conditions but should be protected from moisture and heat.

How is 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid (CAS: 956317-36-5) typically synthesized?

5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid (CAS: 956317-36-5) can be synthesized through a multi-step process involving the reaction of methylbenzoyl chloride with sodium hydroxide to form 4-methylbenzoic acid. This intermediate is then reacted with hydrazine to form 4-methylbenzoyl hydrazide, which is further reacted with 2-aminotriazole to yield the final product. The reaction is typically carried out under acidic conditions and involves careful control of pH and temperature.

What industries use 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid (CAS: 956317-36-5)?

5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid (CAS: 956317-36-5) finds use in the pharmaceutical industry as a precursor for medicinal compounds. It is also used in the polymer industry for the development of functional polymers and in sensors for its catalytic and reactivity properties. Additionally, it has potential applications in the semiconductor industry due to its electronic properties.

What precautions should be taken when handling 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid (CAS: 956317-36-5)?

When handling 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid (CAS: 956317-36-5), it is essential to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be stored in a cool, dry place away from moisture and heat. In case of a spill, neutralize with a base and dispose of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed information on handling and storage.