1-Ethyl-3-ethynylbenzene

Name: 1-Ethyl-3-ethynylbenzene
Brand: ChemScene
Availability: InStock
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CAS No. 29074-77-9
Cat. No. CS-0370479
Purity≥98%
MDL No.None

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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 29074-77-9

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General Information

CAS No. 29074-77-9
Cat. No. CS-0370479
Purity ≥98%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₀H₁₀
Molecular Weight 130.19
Synonym(s) Benzene, 1-ethyl-3-ethynyl- (8CI,9CI)
SMILES C#CC1=CC(CC)=CC=C1

Description

1-Ethyl-3-ethynylbenzene features a conjugated alkyne tethered to an aromatic ring, enabling efficient coupling reactions in cross-coupling and click chemistry. The ethyl group provides steric and electronic modulation, enhancing solubility and reactivity in synthetic workflows. This molecule integrates readily into complex architectures requiring defined spatial orientation and functional handle accessibility.

Application

1-Ethyl-3-ethynylbenzene serves as a versatile building block in transition-metal-catalyzed coupling reactions, enabling efficient access to substituted biaryls and extended conjugated systems. The terminal alkyne functionality exhibits high compatibility with Sonogashira and Glaser-type couplings, while the ethyl-substituted aromatic ring provides steric and electronic modulation. Bench-stable and readily purified by column chromatography, it facilitates reproducible synthesis of complex molecular architectures in medicinal chemistry and materials science applications.

Synthesis

Route1
- 1065169-08-5
- ~99%
- In-stock
  
  29074-77-9
References
- WYETH Patent: US2009/48320 A1, 2009 ; Location in patent: Page/Page column 62 ;
Route2
- In-stock
  
  19164-77-3
- ~%
- In-stock
  
  29074-77-9
References
- Roehrig, Ute F.; Majjigapu, Somi Reddy; Grosdidier, Aurelien; Bron, Sylvian; Stroobant, Vincent; Pilotte, Luc; Colau, Didier; Vogel, Pierre; Van Den Eynde, Benoit J.; Zoete, Vincent; Michielin, Olivier Journal of Medicinal Chemistry, 2012 , vol. 55, # 11 p. 5270 - 5290

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-H312-H332
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P363-P501

Quality Control

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Computational Chemistry Data

TPSA 0
LogP 2.2303
H_Acceptors 0
H_Donors 0
Rotatable_Bonds 1

Other Classifications

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

Key Words

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1-Ethyl-3-ethynylbenzene

CAS No. 29074-77-9

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