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

Basic Information

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CAS Number

61471-45-2

Molecular Formula

C11H9NO2

Molecular Weight

187.2 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

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

180 °C

Boiling Point

376.6°C at 760 mmHg

SMILES

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O=C(O)C1=CC=CC(N2C=CC=C2)=C1

InChI

InChI=1S/C11H9NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,(H,13,14)

InChIKey

PODFNQCZFHLJPH-UHFFFAOYSA-N

LogP

2.1755000000000004

Topological Polar Surface Area

42.23 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Safety Information

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Hazard Statement

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

3-(1H-Pyrrol-1-yl)benzoic acid
3-(1-Pyrrolyl)benzoic acid
3-Pyrrol-1-yl-benzoic acid
Benzoicacid, 3-(1H-pyrrol-1-yl)-
BUTTPARK 9812-66
RARECHEM AL BO 0578

MDL Number

MFCD02656610

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 3-(1H-Pyrrol-1-yl)benzoic acid (CAS: 61471-45-2)?

3-(1H-Pyrrol-1-yl)benzoic acid is a white crystalline solid with a molecular weight of approximately 191.17 g/mol. It is slightly soluble in water and has good solubility in organic solvents such as ethanol and acetone. Chemically, it is an aromatic carboxylic acid and shows moderate reactivity, particularly in esterification and amide formation reactions.

How is 3-(1H-Pyrrol-1-yl)benzoic acid (CAS: 61471-45-2) typically synthesized?

3-(1H-Pyrrol-1-yl)benzoic acid can be synthesized by reacting 1-benzoylpyrrole with a base such as sodium hydroxide or potassium hydroxide. The reaction typically involves heating to promote the formation of the desired acid. This method provides good yield and selectivity, and appropriate catalysts may be used to enhance reactivity.

What industries use 3-(1H-Pyrrol-1-yl)benzoic acid (CAS: 61471-45-2)?

3-(1H-Pyrrol-1-yl)benzoic acid finds application in pharmaceuticals, where it can be used as a precursor in the synthesis of drug molecules. It is also used in the production of certain sensors and in some polymer formulations due to its ability to form stable esters and amides.

What precautions should be taken when handling 3-(1H-Pyrrol-1-yl)benzoic acid (CAS: 61471-45-2)?

When handling 3-(1H-Pyrrol-1-yl)benzoic acid, it is important to use personal protective equipment (PPE) such as gloves and safety goggles. Store the compound in a cool, dry place away from direct sunlight. If a spill occurs, it should be handled using appropriate spill kits or under a fume hood. Always refer to the Safety Data Sheet (SDS) for detailed safety information and emergency procedures.