601-84-3 | 2,6-Dibromobenzoic acid

Packsize	Purity	Availability	Price	Discounted Price
250mg	97%	in stock	$8.00	$5.00
1g	97%	in stock	$9.00	$7.00
5g	97%	in stock	$23.00	$17.00
10g	97%	in stock	$40.00	$28.00
25g	97%	in stock	$73.00	$51.00

Description

• Catalog Number: AB43692
• Chemical Name: 2,6-Dibromobenzoic acid
• CAS Number: 601-84-3
• Molecular Formula: C7H4Br2O2
• Molecular Weight: 279.9135
• MDL Number: MFCD00234254
• SMILES: OC(=O)c1c(Br)cccc1Br

Computed Properties

• Complexity: 151
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 11
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 1
• Rotatable Bond Count: 1
• XLogP3: 3.6

Upstream Synthesis Route

To synthesize 2,6-Dibromobenzoic acid, one would typically start with benzoic acid as the precursor. The synthesis route involves the following steps:

1. Bromination of Benzoic Acid: Treat benzoic acid with bromine in the presence of a catalyst, such as iron(III) bromide (FeBr3), to selectively brominate the aromatic ring. The bromination occurs through an electrophilic aromatic substitution reaction, yielding 2-bromobenzoic acid as the mono-brominated product.

2. Further Bromination to Form 2,6-Dibromobenzoic Acid: Subject the 2-bromobenzoic acid to a second bromination step under similar reaction conditions to introduce another bromine atom at the 6-position. This step needs to be carefully controlled to prevent over-bromination, leading to the formation of tribromobenzoic acids.

3. Purification: Purify the 2,6-dibromobenzoic acid through recrystallization from an appropriate solvent, such as a mixture of water and ethanol, to obtain the compound in pure form.

It is critical to monitor reaction conditions, such as temperature and time, as well as to use stoichiometric amounts of bromine to achieve high regioselectivity and yield for the dibrominated product.