39513-26-3 | 5-Bromobenzo[d]imidazol-2-one

Packsize	Purity	Availability	Price	Discounted Price
250mg	97%	in stock	$6.00	$4.00
1g	≥95%	in stock	$15.00	$10.00
5g	≥95%	in stock	$28.00	$19.00
10g	95%	in stock	$35.00	$25.00
25g	95%	in stock	$86.00	$61.00
100g	95%	in stock	$265.00	$186.00

Description

• Catalog Number: AD37514
• Chemical Name: 5-Bromobenzo[d]imidazol-2-one
• CAS Number: 39513-26-3
• Molecular Formula: C7H5BrN2O
• Molecular Weight: 213.0314
• MDL Number: MFCD01893032
• SMILES: Brc1ccc2c(c1)[nH]c(=O)[nH]2

Computed Properties

• Complexity: 185
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 11
• Hydrogen Bond Acceptor Count: 1
• Hydrogen Bond Donor Count: 2
• XLogP3: 1.8

Upstream Synthesis Route

The upstream synthesis of 5-Bromobenzo[d]imidazol-2-one typically involves the following steps:

1. Starting from 2-Aminobenzonitrile, which undergoes diazotization using hydrochloric acid and sodium nitrite to form the corresponding diazonium salt.
2. The diazonium salt then undergoes Sandmeyer reaction with copper(I) bromide to introduce the bromine, producing 5-bromo-2-aminobenzonitrile.
3. The brominated compound is then cyclized using carbonyl-containing reagents like diethyl oxalate or ethyl cyanoacetate in the presence of a base (e.g., potassium carbonate) to form the imidazole ring, resulting in the target molecule, 5-Bromobenzo[d]imidazol-2-one.

Each step involves purification techniques such as recrystallization or column chromatography to ensure the purity of the intermediates and the final product. Additionally, analytical methods like NMR and mass spectroscopy are used to confirm the structure of the compounds at each stage.