58534-95-5 | 3-Bromo-2-fluoroaniline

Packsize	Purity	Availability	Price	Discounted Price
1g	98%	in stock	$7.00	$5.00
5g	98%	in stock	$13.00	$9.00
10g	98%	in stock	$20.00	$14.00
25g	97%	in stock	$46.00	$32.00

Description

• Catalog Number: AB49579
• Chemical Name: 3-Bromo-2-fluoroaniline
• CAS Number: 58534-95-5
• Molecular Formula: C6H5BrFN
• Molecular Weight: 190.0130
• MDL Number: MFCD09864700
• SMILES: Fc1c(N)cccc1Br

Computed Properties

• Complexity: 99.1
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 9
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 1
• XLogP3: 2

Upstream Synthesis Route

Starting material: Benzene

1. Nitration: Treat benzene with a mixture of concentrated sulfuric acid (H2SO4) and nitric acid (HNO3) to introduce the nitro group, forming nitrobenzene.

2. Halogenation: Perform bromination by reacting nitrobenzene with bromine (Br2) in the presence of iron (Fe) as a catalyst, preferably in a carbon tetrachloride (CCl4) solvent, to afford 3-bromonitrobenzene as the major product.

3. Directed Halogenation: Introduce the fluoro substituent by reacting 3-bromonitrobenzene with Selectfluor or N-fluorobenzenesulfonimide (NFSI) under appropriate conditions to produce 3-bromo-2-fluoronitrobenzene.

4. Reduction: Reduce the nitro group in 3-bromo-2-fluoronitrobenzene to the amine group by catalytic hydrogenation using palladium on the carbon (Pd/C) as a catalyst and hydrogen gas (H2) in an ethanol or methanol solvent, yielding 3-bromo-2-fluoroaniline.

Each step may require purification procedures such as distillation, recrystallization or column chromatography to obtain pure intermediates and final product.