tert-Butyl 4-ethynylbenzoate

Name: tert-Butyl 4-ethynylbenzoate
Brand: ChemScene
Availability: InStock
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CAS No. 111291-97-5
Cat. No. CS-0028342
Purity≥97%
MDL No.MFCD09037869

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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Structure of 111291-97-5

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Description

tert-Butyl 4-ethynylbenzoate features a terminal alkyne group flanked by an electron-rich aromatic ring and a sterically hindered tert-butyl ester, enabling efficient copper-catalyzed coupling reactions. This combination delivers high functional group tolerance and stability under standard conditions.

Application

tert-Butyl 4-ethynylbenzoate serves as a versatile building block in transition-metal-catalyzed coupling reactions, enabling efficient access to conjugated aryl alkynes. Its robust ethynyl group exhibits high stability under standard reaction conditions and tolerates diverse functional groups, facilitating straightforward purification and integration into complex molecular architectures. This compound functions effectively in Sonogashira, Glaser, and click-type transformations, making it a reliable reagent for synthesizing π-conjugated systems and heterocyclic scaffolds relevant to materials science and medicinal chemistry.

General Information

CAS No. 111291-97-5
Cat. No. CS-0028342
Purity ≥97%
MDL No. MFCD09037869
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₁₄O₂
Molecular Weight 202.25
Synonym(s) RT-BUTYL 4-ETHYNYLBENZOATE
SMILES O=C(OC(C)(C)C)C1=CC=C(C#C)C=C1

Computational Chemistry Data

TPSA 26.3
LogP 2.6232
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Other Classifications

Building Blocks Functional Group Alkyne

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Life Science Click Chemistry Reagents Alkyne

Chemical Biology Pharmaceutical Development and Drug Discovery Research Conjugation Chemistry/Click Chemistry Terminal Alkynes

Chemical Biology Conjugation Chemistry/Click Chemistry Terminal Alkynes

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tert-Butyl 4-ethynylbenzoate

CAS No. 111291-97-5

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