3-Phenyl-2-propynoic acid

Basic Information

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CAS Number

637-44-5

Molecular Formula

C9H6O2

Molecular Weight

60.05 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

137.0 to 140.0 deg-C

Boiling Point

302.6°C at 760 mmHg

Density

1.1674 (rough estimate)

Flash Point

151.0±16.9 °C

Refractive Index

1.5550 (estimate)

SMILES

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C1=CC=C(C=C1)C#CC(=O)O

InChI

InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)

InChIKey

XNERWVPQCYSMLC-UHFFFAOYSA-N

LogP

0.09090000000000004

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

200

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

3-phenyl-propiolic acid
3-Phenylpropiolic acid
3-Phenylpropiolate
3-phenyl-propiolate
EINECS 211-285-8
beta-phenylpropargylate
3-phenylprop-2-ynoate;3-Phenylpropiolic acid
2-Propynoic acid, 3-phenyl-
Phenylpropynoate
phenyl-(8CI)propiolic acid
Phenyl propiolic acid
Phenyl-propynoic acid
3-Phenylpropargylic acid
DS-18242
P-4190
4KE28XZ9GX
b-phenylpropargylate
4-Phenylpropynoic acid
3-phenylprop-2-ynic acid
b-Phenylpropargylic acid
Phenylpropioplic acid
AI3-17875
Q7181437
Phenylacetylenecarboxylic acid
Propiolic acid, phenyl-
PhenylpropiolsA currencyure
Z271128592
3-Phenylpropynoate
CHEMBL4059878
phenyl-(8CI)propiolate
Phenylacetylenecarboxylate

MDL Number

MFCD00004361

Customs Code

29163900

FAQ

What regulatory guidelines apply to 3-Phenyl-2-propynoic acid (CAS: 637-44-5)?

3-Phenyl-2-propynoic acid (CAS: 637-44-5) is subject to various regulatory guidelines. It is classified under the Globally Harmonized System of Classification and Labeling of Chemicals (GHS) as a class 8 corrosive. In the European Union, it falls under the Registration, Evaluation, Authorization and Restriction of Chemicals (REACH) regulation, requiring suppliers to register the substance and provide safety data sheets. For use in the United States, the Food and Drug Administration (FDA) and the Environmental Protection Agency (EPA) have specific requirements for handling and labeling. These guidelines ensure proper safety, handling, and environmental protection.

Are there alternatives to 3-Phenyl-2-propynoic acid (CAS: 637-44-5) in synthesis?

There are several alternatives to 3-Phenyl-2-propynoic acid (CAS: 637-44-5) in synthesis, including other carboxylic acids and propynoic acid derivatives. Common alternatives include benzoic acid, acetylenedicarboxylic acid, and 2-bromopropynoic acid. These alternatives can vary in reactivity and availability, but they serve similar functions in organic synthesis and can be chosen based on specific reaction conditions and desired product properties.

What is the market or research trend for 3-Phenyl-2-propynoic acid (CAS: 637-44-5)?

The market for 3-Phenyl-2-propynoic acid (CAS: 637-44-5) is driven by its applications in pharmaceuticals, agrochemicals, and research, particularly in the development of anti-inflammatory and anti-cancer drugs. Research trends indicate a focus on its use in medicinal chemistry and as a building block for complex molecule synthesis. The demand is expected to grow due to increasing interest in its biological activity and potential for drug development, alongside price stabilization as production scales up.

How should waste containing 3-Phenyl-2-propynoic acid (CAS: 637-44-5) be handled?

Waste containing 3-Phenyl-2-propynoic acid (CAS: 637-44-5) should be handled in accordance with local waste management regulations. Generally, it should be collected in appropriate containers and stored separately to prevent contamination. For disposal, it is recommended to incinerate the waste at a licensed facility or use a professional waste disposal service. Precautions include ensuring that the waste is neutralized if necessary and that all handlers are trained in safe waste management practices to prevent environmental contamination and ensure worker safety.