10601-99-7 | 3-Ethynylbenzoic acid

Packsize	Purity	Availability	Price	Discounted Price
1g	98%	in stock	$19.00	$14.00
5g	98%	in stock	$52.00	$37.00

Description

• Catalog Number: AE08930
• Chemical Name: 3-Ethynylbenzoic acid
• CAS Number: 10601-99-7
• Molecular Formula: C9H6O2
• Molecular Weight: 146.1427
• MDL Number: MFCD06658448
• SMILES: C#Cc1cccc(c1)C(=O)O

Computed Properties

• Complexity: 199
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 11
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 1
• Rotatable Bond Count: 2
• XLogP3: 2.3

Upstream Synthesis Route

3-Ethynylbenzoic acid, also known as EBacid, is a versatile compound widely used in chemical synthesis. Its unique properties make it a valuable building block for the creation of various organic compounds.1. Sonogashira Cross-Coupling Reaction:
One of the key applications of 3-Ethynylbenzoic acid is in the Sonogashira cross-coupling reaction. This reaction involves the coupling of an aryl or vinyl halide with an acetylene compound, such as 3-Ethynylbenzoic acid, to form a new carbon-carbon bond. This method is commonly used in the synthesis of pharmaceuticals, agrochemicals, and materials science.2. Click Chemistry:
3-Ethynylbenzoic acid is also utilized in click chemistry, a powerful synthetic strategy for the rapid and modular assembly of diverse molecular structures. By incorporating 3-Ethynylbenzoic acid as an alkyne component, researchers can efficiently create complex molecules with high yields and selectivity.3. Functional Group Transformations:
The terminal alkyne group in 3-Ethynylbenzoic acid allows for various functional group transformations, enabling chemists to introduce different chemical moieties and modify the properties of the molecule. This flexibility makes 3-Ethynylbenzoic acid a valuable tool in the design and synthesis of novel compounds with tailored properties.In summary, 3-Ethynylbenzoic acid plays a crucial role in chemical synthesis, facilitating the construction of intricate organic molecules through key reactions like the Sonogashira cross-coupling, click chemistry, and functional group transformations. Its versatility and reactivity make it a fundamental component in the toolkit of synthetic chemists seeking to create innovative materials and pharmaceuticals.