tert-Butyl 3-ethynylbenzoate

Name: tert-Butyl 3-ethynylbenzoate
Brand: ChemScene
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CAS No. 914943-91-2
Cat. No. CS-0088506
Purity≥98%
MDL No.MFCD25542332

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

CAS No. 914943-91-2
Cat. No. CS-0088506
Purity ≥98%
MDL No. MFCD25542332
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₁₄O₂
Molecular Weight 202.25
Synonym(s) Benzoic acid, 3-ethynyl-, 1,1-dimethylethyl ester
SMILES O=C(OC(C)(C)C)C1=CC=CC(C#C)=C1

Description

tert-Butyl 3-ethynylbenzoate features a para-ethynyl group appended to a benzoate scaffold, enabling efficient coupling in transition-metal-catalyzed reactions. The tert-butyl ester offers enhanced stability and ease of handling under standard conditions, while the alkyne moiety serves as a robust handle for Sonogashira and click chemistry applications.

Application

tert-Butyl 3-ethynylbenzoate serves as a versatile building block in transition-metal-catalyzed coupling reactions, enabling efficient access to substituted biaryls and functionalized heterocycles. The terminal alkyne moiety exhibits excellent stability under standard reaction conditions, while the ester group offers compatibility with diverse transformations. Its bench-stable nature and straightforward purification facilitate integration into multi-step synthetic sequences, particularly in medicinal chemistry and materials science applications.

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
Precautionary Statements : P264-P270-P330-P501

Quality Control

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Computational Chemistry Data

TPSA 26.3
LogP 2.6232
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Boc

Building Blocks Functional Group Alkyne

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Chemical Biology Conjugation Chemistry/Click Chemistry Terminal Alkynes

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

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tert-Butyl 3-ethynylbenzoate

CAS No. 914943-91-2

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