625446-22-2 | 1-Acetyl-4-bromo-2-fluorobenzene

Packsize	Purity	Availability	Price	Discounted Price
1g	98%	in stock	$8.00	$5.00
5g	98%	in stock	$13.00	$9.00
10g	98%	in stock	$20.00	$14.00
25g	98%	in stock	$48.00	$33.00

Description

• Catalog Number: AG67662
• Chemical Name: 1-Acetyl-4-bromo-2-fluorobenzene
• CAS Number: 625446-22-2
• Molecular Formula: C8H6BrFO
• Molecular Weight: 217.035
• MDL Number: MFCD03411551
• SMILES: Brc1ccc(c(c1)F)C(=O)C

Computed Properties

• Complexity: 160
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 11
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• XLogP3: 2.4

Upstream Synthesis Route

The upstream synthesis route for 1-Acetyl-4-bromo-2-fluorobenzene typically involves the following steps:

1. Starting with an appropriately substituted benzene derivative, here, 1-acetyl-2-fluorobenzene, you first need to introduce the bromo substituent at the para-position (4-position relative to acetyl group).

2. This can often be achieved via electrophilic aromatic substitution using a brominating agent like bromine (Br2) in the presence of a catalyst such as iron (III) bromide (FeBr3) or aluminum bromide (AlBr3).

3. The reaction conditions must be carefully controlled to avoid over-bromination or unwanted side reactions. The typical temperature for such a bromination reaction is kept at about 0 °C to room temperature.

4. Once bromination occurs at the para-position, you obtain the desired product, 1-acetyl-4-bromo-2-fluorobenzene.

5. The final product must be purified, typically by methods such as recrystallization or column chromatography, to achieve the required purity for use in further applications.

Note that if the starting material, 1-acetyl-2-fluorobenzene, is not readily available, it might have to be synthesized first. This could involve acetylation of 2-fluorobenzene using an acetylating agent like acetyl chloride in the presence of Friedel-Crafts catalysts such as AlCl3.

Literature

• Photoinduced cleavage of DNA by bromofluoroacetophenone-pyrrolecarboxamide conjugates.

  Bioorganic & medicinal chemistry letters 20030519