3-(4-Bromophenyl)-3-oxopropanenitrile

Name: 3-(4-Bromophenyl)-3-oxopropanenitrile
Brand: ChemScene
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CAS No. 4592-94-3
Cat. No. CS-W013078
Purity≥98%
MDL No.MFCD00996063

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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+
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3-(4-Bromophenyl)-3-oxopropanenitrile|CS-W013078

Structure of 4592-94-3

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General Information

CAS No. 4592-94-3
Cat. No. CS-W013078
Purity ≥98%
MDL No. MFCD00996063
Storage -20°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₆BrNO
Molecular Weight 224.06
Synonym(s) p-BroMobenzoylacetonitrile
SMILES N#CCC(C1=CC=C(Br)C=C1)=O

Description

3-(4-Bromophenyl)-3-oxopropanenitrile features a conjugated aryl bromide linked to an electron-deficient β-ketonitrile motif, enabling direct functionalization in cross-coupling and multicomponent reactions. This bench-stable building block integrates seamlessly into synthetic sequences requiring halogen-directed derivatization or site-selective C–H activation.

Application

3-(4-Bromophenyl)-3-oxopropanenitrile serves as a versatile building block for heterocyclic synthesis, enabling efficient access to substituted benzothiazoles and quinazolines via tandem cyclization strategies. The molecule combines an electrophilic nitrile group with a brominated aromatic ring, facilitating palladium-catalyzed cross-coupling and subsequent functionalization. Bench-stable and amenable to purification by recrystallization, it functions effectively in multi-step sequences requiring orthogonal reactivity.

Synthesis

Route1
- In-stock
  
  5798-75-4
- 75-05-8
- ~97%
- In-stock
  
  4592-94-3
References
- BAYER PHARMACEUTICALS CORPORATION Patent: WO2006/34491 A2, 2006 ; Location in patent: Page/Page column 102 ; WO 2006/034491 A2
Route2
- In-stock
  
  18293-53-3
- 201230-82-2
- In-stock
  
  589-87-7
- ~81%
- In-stock
  
  4592-94-3
References
- Park, Ahbyeol; Lee, Sunwoo Organic Letters, 2012 , vol. 14, # 4 p. 1118 - 1121
Route3
- In-stock
  
  873-75-6
- 75-05-8
- ~76%
- In-stock
  
  4592-94-3
References
- Shen, Jiaxuan; Yang, Dejun; Liu, Yuxiao; Qin, Shuangshuang; Zhang, Jingwu; Sun, Jiangkai; Liu, Chunhui; Liu, Chaoyang; Zhao, Xiaomei; Chu, Changhu; Liu, Renhua Organic Letters, 2014 , vol. 16, # 2 p. 350 - 353

Safety Information

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

Quality Control

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Computational Chemistry Data

TPSA 40.86
LogP 2.54548
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Ketone

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-(4-Bromophenyl)-3-oxopropanenitrile

CAS No. 4592-94-3

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