Dimethyl 5-ethynylisophthalate

Name: Dimethyl 5-ethynylisophthalate
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CAS No. 313648-56-5
Cat. No. CS-0110870
Purity≥95%
MDL No.MFCD14635808

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FedEx Limited Quantities Ground	$0.00
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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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Dimethyl 5-ethynylisophthalate|CS-0110870

Structure of 313648-56-5

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Description

Dimethyl 5-ethynylisophthalate features a rigid, electron-deficient aromatic core with a terminal alkyne group positioned para to both ester functionalities. This configuration enables efficient copper-catalyzed click reactions and facilitates incorporation into functional polymers or bioconjugates under mild conditions. The molecule exhibits excellent stability during storage and handling, making it well-suited for use in modular synthesis workflows.

Application

Dimethyl 5-ethynylisophthalate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to functionalized aromatic scaffolds via transition-metal-catalyzed coupling reactions. The terminal alkyne moiety facilitates reliable Sonogashira and Glaser-type couplings, while the ester groups offer orthogonal reactivity for further derivatization. Its bench-stable nature and straightforward purification make it well-suited for multi-step synthesis, particularly in the construction of conjugated systems and heterocyclic frameworks relevant to medicinal chemistry and materials science.

General Information

CAS No. 313648-56-5
Cat. No. CS-0110870
Purity ≥95%
MDL No. MFCD14635808
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₂H₁₀O₄
Molecular Weight 218.21
Synonym(s) Dimethyl 5-ethynylbenzene-1,3-dioate
SMILES O=C(OC)C1=CC(C#C)=CC(=C1)C(=O)OC

Computational Chemistry Data

TPSA 52.6
LogP 1.2411
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 2

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 : P261-P280-P304+P340

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Dimethyl 5-ethynylisophthalate

CAS No. 313648-56-5

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