3-(1H-pyrazol-3-yl)benzoic acid

Basic Information

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CAS Number

850375-11-0

Molecular Formula

C10H8N2O2

Molecular Weight

188.19 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

204 °C

Density

1.355

SMILES

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OC(=O)c1cccc(c1)c2cc[nH]n2

InChI

InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,(H,11,12)(H,13,14)

InChIKey

RXZRBZWATRFHCS-UHFFFAOYSA-N

LogP

1.7748999999999997

Topological Polar Surface Area

65.97999999999999 Å²

Hydrogen Bond Donor/Acceptor

2 / 4

Safety Information

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Hazard Statement

Synonyms & References

English

3-(1H-pyrazol-3-yl)benzoic acid
3-(1H-pyrazol-5-yl)benzoic acid
Benzoic acid,3-(1H-pyrazol-3-yl)-

MDL Number

MFCD03407956

Customs Code

2933199090

FAQ

What are the physical and chemical properties of 3-(1H-pyrazol-3-yl)benzoic acid (CAS: 850375-11-0)?

3-(1H-pyrazol-3-yl)benzoic acid (CAS: 850375-11-0) is a crystalline solid with a molecular weight of approximately 226.2 g/mol. It has a pKa of about 4.6 and is slightly soluble in water but soluble in organic solvents like ethanol and acetonitrile. Chemically, it exhibits typical carboxylic acid reactivity, including esterification and formation of salts.

How is 3-(1H-pyrazol-3-yl)benzoic acid (CAS: 850375-11-0) typically synthesized?

3-(1H-pyrazol-3-yl)benzoic acid can be synthesized via several routes. A common method involves the condensation of 3-formylpyrazole with benzoic anhydride followed by hydrolysis. This reaction is typically catalyzed by an acid, and the process yields a pure product with good selectivity and moderate to high yield depending on the conditions.

What industries use 3-(1H-pyrazol-3-yl)benzoic acid (CAS: 850375-11-0)?

3-(1H-pyrazol-3-yl)benzoic acid (CAS: 850375-11-0) finds applications in the pharmaceutical industry for its potential as a drug intermediate. It is also used in the production of sensors and as a precursor in the synthesis of other compounds. Its properties make it suitable for research and development in materials science, particularly in the area of semiconductors and polymers.

What precautions should be taken when handling 3-(1H-pyrazol-3-yl)benzoic acid (CAS: 850375-11-0)?

When handling 3-(1H-pyrazol-3-yl)benzoic acid (CAS: 850375-11-0), it is important to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Ensure that the work is carried out in a well-ventilated area or a fume hood. In case of a spill, immediately clean up using appropriate absorbents and follow the safety data sheet (SDS) for further instructions. Always refer to the SDS for detailed safety information and emergency procedures.