107650-20-4 | 5-Bromo-2-methyl-3-nitrobenzoic acid

Packsize	Purity	Availability	Price	Discounted Price
250mg	97%	in stock	$6.00	$4.00
1g	97%	in stock	$8.00	$6.00
5g	97%	in stock	$9.00	$7.00
10g	97%	in stock	$18.00	$13.00
25g	97%	in stock	$44.00	$31.00
100g	97%	in stock	$149.00	$104.00

Description

• Catalog Number: AB68914
• Chemical Name: 5-Bromo-2-methyl-3-nitrobenzoic acid
• CAS Number: 107650-20-4
• Molecular Formula: C8H6BrNO4
• Molecular Weight: 260.0415
• MDL Number: MFCD07357316
• SMILES: Brc1cc([N+](=O)[O-])c(c(c1)C(=O)O)C

Computed Properties

• Complexity: 252
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 14
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 1
• Rotatable Bond Count: 1
• XLogP3: 2.3

Upstream Synthesis Route

The upstream synthesis of 5-Bromo-2-methyl-3-nitrobenzoic acid can be approached as follows:

1. Begin with Toluene as the starting material.
2. Carry out a Friedel-Crafts acylation of Toluene with bromoacetyl bromide in the presence of an aluminum chloride (AlCl3) catalyst to obtain 2-bromo-1-methylacetophenone.
3. Subject 2-bromo-1-methylacetophenone to nitration using a mixture of nitric acid and sulfuric acid to introduce the nitro group, producing 3-nitro-2-bromo-1-methylacetophenone.
4. Hydrolyze the keto group in 3-nitro-2-bromo-1-methylacetophenone with a strong base, such as sodium hydroxide, followed by acidification to yield 5-Bromo-2-methyl-3-nitrobenzoic acid.

Each step should be optimized for yield, purity, and regioselectivity, and may require further refinement depending on scale and application of the final product.