111291-97-5 | tert-Butyl 4-ethynylbenzoate

Packsize	Purity	Availability	Price	Discounted Price
100mg	98%	in stock	$15.00	$11.00
250mg	98%	in stock	$22.00	$16.00
1g	98%	in stock	$48.00	$34.00
5g	98%	in stock	$239.00	$168.00
10g	98%	in stock	$477.00	$334.00

Description

• Catalog Number: AD64386
• Chemical Name: tert-Butyl 4-ethynylbenzoate
• CAS Number: 111291-97-5
• Molecular Formula: C13H14O2
• Molecular Weight: 202.2491
• MDL Number: MFCD09037869
• SMILES: C#Cc1ccc(cc1)C(=O)OC(C)(C)C

Computed Properties

• Complexity: 269
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 15
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• XLogP3: 3

Upstream Synthesis Route

The benzoic acid, 4-ethynyl-, 1,1-dimethylethyl ester is commonly utilized in chemical synthesis as a versatile building block in the creation of various organic compounds. Its unique structure and reactivity make it a valuable tool for the construction of complex molecules in the pharmaceutical, agrochemical, and materials science industries.This compound can participate in a range of reactions, including cross-coupling reactions, nucleophilic additions, and cycloadditions, enabling the introduction of functional groups at specific positions within a molecule. By incorporating benzoic acid, 4-ethynyl-, 1,1-dimethylethyl ester into a synthetic pathway, chemists can efficiently access novel chemical structures and derivatives with tailored properties.Furthermore, this compound's stability and compatibility with a variety of reaction conditions make it highly sought after for the preparation of drug candidates, pesticides, and advanced materials. Its ability to serve as a key intermediate in the synthesis of biologically active molecules highlights its importance in drug discovery and development efforts. Through strategic utilization in chemical transformations, this compound plays a crucial role in expanding the chemical toolbox available to synthetic chemists.