4-(4H-1,2,4-triazol-4-yl)benzoic acid

Basic Information

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CAS Number

157069-48-2

Molecular Formula

C9H7N3O2

Molecular Weight

189.17 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

SMILES

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C1=CC(=CC=C1C(=O)O)N2C=NN=C2

InChI

InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,(H,13,14)

InChIKey

QCNDLFQKKMPZKH-UHFFFAOYSA-N

LogP

0.9654999999999998

Topological Polar Surface Area

68.00999999999999 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

208

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

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

4-(4H-1,2,4-Triazol-4-yl)benzoic acid
4-(1,2,4-triazol-4-yl)benzoic acid
F2167-0140
4-(p-Carboxyphenyl)-1,2,4-triazole
TIMTEC-BB SBB010789
CHEMBRDG-BB 4016177
4-[1,2,4]TRIAZOL-4-YL-BENZOIC ACID
4-(4H-1,2,4-triazol-4-yl)benzoic acid(SALTDATA: FREE)
Benzoic acid, 4-(4H-1,2,4-triazol-4-yl)-
ZERO/005730
QCNDLFQKKMPZKH-UHFFFAOYSA-N
4940AD
BBL030566
STK667344
SBB010789
4-(4-carboxyphenyl)-1,2,4-triazole
BAS 12820873
4-(4-Carboxyphenyl)-4H-1,2,4-triazole
ST
Hcpt
AMY12178
AKOS000112636
SCHEMBL1664108
A921341
4-(4H-1,2,4-triazol-4-yl)benzoic acid
MFCD06654839
T3788
Z970090412
4-(4H-1,2,4-Triazol-4-yl)benzoic acid, AldrichCPR
DTXSID80390355
s12291

MDL Number

MFCD06654839

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 4-(4H-1,2,4-triazol-4-yl)benzoic acid (CAS: 157069-48-2)?

4-(4H-1,2,4-triazol-4-yl)benzoic acid (CAS: 157069-48-2) is a white crystalline solid with a molecular weight of 223.20 g/mol. It is slightly soluble in water and has a pKa of 4.6. This compound is reactive towards bases and can form stable salts. It is also soluble in various organic solvents like ethanol and acetone.

How is 4-(4H-1,2,4-triazol-4-yl)benzoic acid (CAS: 157069-48-2) typically synthesized?

4-(4H-1,2,4-triazol-4-yl)benzoic acid is usually synthesized via the condensation of 4-amino-benzoic acid with 1,2,4-triazole. The reaction is typically performed in an aqueous medium at room temperature with a yield of around 70-80%. This process does not require specific catalysts but can be optimized for better selectivity and yield with temperature and solvent adjustments.

What industries use 4-(4H-1,2,4-triazol-4-yl)benzoic acid (CAS: 157069-48-2)?

4-(4H-1,2,4-triazol-4-yl)benzoic acid (CAS: 157069-48-2) is used in the pharmaceutical industry for the synthesis of various drug candidates. It also finds applications in the polymer industry for the modification of polymer properties and in the development of sensors and semiconductors for their improved performance and stability.

What precautions should be taken when handling 4-(4H-1,2,4-triazol-4-yl)benzoic acid (CAS: 157069-48-2)?

Proper personal protective equipment (PPE) should be worn when handling 4-(4H-1,2,4-triazol-4-yl)benzoic acid (CAS: 157069-48-2). This includes gloves, goggles, and a lab coat. Work should be conducted in a fume hood to avoid inhalation. Spills should be cleaned up using absorbent materials and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.