183065-68-1 | 4-Bromo-2,6-difluorobenzoic acid

Packsize	Purity	Availability	Price	Discounted Price
5g	98%	in stock	$10.00	$7.00
10g	98%	in stock	$12.00	$9.00
25g	98%	in stock	$29.00	$21.00
100g	98%	in stock	$93.00	$66.00
500g	98%	in stock	$464.00	$325.00

Description

• Catalog Number: AA98770
• Chemical Name: 4-Bromo-2,6-difluorobenzoic acid
• CAS Number: 183065-68-1
• Molecular Formula: C7H3BrF2O2
• Molecular Weight: 236.9983
• MDL Number: MFCD03094085
• SMILES: OC(=O)c1c(F)cc(cc1F)Br

Computed Properties

• Complexity: 176
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 12
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 1
• Rotatable Bond Count: 1
• XLogP3: 2.3

Upstream Synthesis Route

The synthesis of 4-Bromo-2,6-difluorobenzoic acid can be achieved starting from 2,6-difluorobenzonitrile as the starting material. Here is a possible upstream synthesis route:

1. Bromination: React 2,6-difluorobenzonitrile with Br2 in the presence of a Lewis acid catalyst like FeBr3 to selectively add a bromine at the 4-position, yielding 4-bromo-2,6-difluorobenzonitrile.

2. Hydrolysis: The nitrile group of 4-bromo-2,6-difluorobenzonitrile can then be converted to the corresponding carboxylic acid by hydrolysis. This can be carried out by refluxing with an aqueous base such as NaOH or by using acid hydrolysis with H2SO4/H2O, followed by neutralization to produce 4-Bromo-2,6-difluorobenzoic acid.

3. Purification: Purify the product using standard techniques such as recrystallization or column chromatography, depending on the specific impurities present in the reaction mixture.

Each step may require optimization of conditions such as temperature, solvent, and time to maximize yield and purity.