1-(3-Bromo-4-methylphenyl)ethan-1-one

Name: 1-(3-Bromo-4-methylphenyl)ethan-1-one
Brand: ChemScene
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CAS No. 40180-80-1
Cat. No. CS-0099378
Purity≥97%
MDL No.MFCD02683854

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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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1-(3-Bromo-4-methylphenyl)ethan-1-one|CS-0099378

Structure of 40180-80-1

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General Information

CAS No. 40180-80-1
Cat. No. CS-0099378
Purity ≥97%
MDL No. MFCD02683854
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₉BrO
Molecular Weight 213.07
Synonym(s) 3'-Bromo-4'-methylacetophenone
SMILES CC(C1=CC=C(C(Br)=C1)C)=O

Description

1-(3-Bromo-4-methylphenyl)ethan-1-one features a brominated aromatic ring fused to a ketone-bearing ethyl side chain, delivering a sterically accessible platform for cross-coupling reactions. The para-methyl group enhances electron density at the ring, while the ortho-bromo substituent enables selective functionalization under palladium catalysis. This structure combines synthetic robustness with high reactivity in transition metal-mediated transformations.

Application

1-(3-Bromo-4-methylphenyl)ethan-1-one serves as a versatile building block in medicinal chemistry and materials synthesis, enabling efficient Suzuki-Miyaura and Negishi couplings due to its stable aryl bromide and ketone functionalities. The methyl group enhances lipophilicity and metabolic stability, while the ketone facilitates downstream transformations such as reductive amination or enolization. Bench-stable and readily purified by column chromatography, it functions reliably in multi-step syntheses of heterocyclic scaffolds and functionalized biaryls.

Synthesis

Route1
- 122-00-9
- ~87%
- In-stock
  
  40180-80-1
References
- Tetrahedron Letters, , vol. 44, # 41 p. 7565 - 7568
Route2
- In-stock
  
  536-50-5
- ~%
- In-stock
  
  40180-80-1
- 122-00-9
References
- Tetrahedron Letters, , vol. 51, # 51 p. 6695 - 6699
Route3
- In-stock
  
  536-50-5
- ~%
- In-stock
  
  40180-80-1
- 65189-93-7
- 122-00-9
- In-stock
  
  619-41-0
References
- Tetrahedron Letters, , vol. 51, # 51 p. 6695 - 6699

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

Quality Control

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Computational Chemistry Data

TPSA 17.07
LogP 2.96012
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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1-(3-Bromo-4-methylphenyl)ethan-1-one

CAS No. 40180-80-1

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