2-(Bromomethyl)-1-chloro-3-nitrobenzene

Base Information

• Chemical Name: 2-(Bromomethyl)-1-chloro-3-nitrobenzene
• CAS No.: 56433-01-3
• Molecular Formula: C7H5 Br Cl N O2
• Molecular Weight: 250.479
• Hs Code.: 2904909090
• European Community (EC) Number: 260-179-8
• DSSTox Substance ID: DTXSID80204988
• Nikkaji Number: J296.673E
• Wikidata: Q72455816
• Mol file: 56433-01-3.mol

Synonyms:2-(Bromomethyl)-1-chloro-3-nitrobenzene;56433-01-3;6-CHLORO-2-NITROBENZYL BROMIDE;EINECS 260-179-8;2-chloro-6-nitrobenzyl bromide;6-Chloro-2-nitrobenzylbromide;Benzene, 2-(bromomethyl)-1-chloro-3-nitro-;SCHEMBL844236;NIOSH/CY9039000;DTXSID80204988;alpha-bromo-2-chloro-6-nitrotoluene;Benzyl bromide, 2-chloro-6-nitro-;MFCD00055408;STL182766;TL 351;AKOS000369893;Toluene, alpha-bromo-2-chloro-6-nitro-;AC-23851;AS-39158;LS-29203;AM20080599;CY90390000;FT-0757431;2-(bromomethyl)-1-chloranyl-3-nitro-benzene;Benzene, 1-(bromomethyl)-2-chloro-6-nitro-;EN300-72961;A831046

Chemical Property of 2-(Bromomethyl)-1-chloro-3-nitrobenzene

Chemical Property:

• Vapor Pressure: 0.00266mmHg at 25°C
• Refractive Index: 1.6110 (estimate)
• Boiling Point: 295.6°C at 760 mmHg
• Flash Point: 132.6°C
• PSA: 45.82000
• Density: 1.755
• LogP: 3.66630
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 248.91922
• Heavy Atom Count: 12
• Complexity: 173

Purity/Quality:

98%Min ^*data from raw suppliers

2-(Bromomethyl)-1-chloro-3-nitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)Cl)CBr)[N+](=O)[O-]
• Uses: 2-(Bromomethyl)-1-chloro-3-nitrobenzene is a reactant in the synthesis of cyclic hydroxamic acid PF-04859989, a potent and selective inhibitor of human and rat Kynurenine aminotransferase II (KAT II) for treatment of schizophrenia.

Technology Process of 2-(Bromomethyl)-1-chloro-3-nitrobenzene

There total 5 articles about 2-(Bromomethyl)-1-chloro-3-nitrobenzene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 84.0%

6-chloro-2-nitrotoluene (83-42-1) → 2-chloro-6-nitrobenzyl bromide (56433-01-3)

Guidance literature:

With N-Bromosuccinimide; azobisisobutyronitrile; In tetrachloromethane; for 16h; Reflux;

Reference yield:

(2-chloro-6-nitrobenzene)methanol (50907-57-8) → 2-chloro-6-nitrobenzyl bromide (56433-01-3)

Guidance literature:

With hydrogen bromide;

Reference yield:

1-methyl-2-nitrobenzene (88-72-2) → 2-chloro-6-nitrobenzyl bromide (56433-01-3)

Guidance literature:

Multi-step reaction with 2 steps

1: iron; iodine / durch Chlorierung

2: o-dichloro-benzene; bromine / 165 - 170 °C

With bromine; iodine; iron; 1,2-dichloro-benzene;

upstream raw materials:

6-chloro-2-nitrotoluene

bromine

1-methyl-2-nitrobenzene

(2-chloro-6-nitrobenzene)methanol

Downstream raw materials:

2-chloro-6-nitrobenzaldehyde

(2-chloro-6-nitrobenzene)methanol

2,5-Dichloro-3-(4-methoxy-benzyl)-3,4-dihydro-quinazoline

5-chloro-3,4-dihydro-3-(p-methoxybenzyl)-2(1H)-quinazolinone

Refernces

• 1、 -. "NEW DIHYDROQUINOLINE PYRAZOLYL COMPOUNDS AS ALDOSTERONE SYNTHASE INHIBITORS". Page/Page column 40. . Retrieved 2016/05/19.
• 2、 -. "ALDOSTERONE SYNTHASE INHIBITORS". Page/Page column 137; 138. . Retrieved 2012/11/13.