3-Bromo-4-chloronitrobenzene

Base Information

• Chemical Name: 3-Bromo-4-chloronitrobenzene
• CAS No.: 16588-26-4
• Molecular Formula: C6H3BrClNO2
• Molecular Weight: 236.452
• Hs Code.: 29049090
• European Community (EC) Number: 889-546-6
• DSSTox Substance ID: DTXSID30370788
• Nikkaji Number: J534.037C
• Wikidata: Q72453151
• Mol file: 16588-26-4.mol

Synonyms:3-Bromo-4-chloronitrobenzene;16588-26-4;2-bromo-1-chloro-4-nitrobenzene;1-Bromo-2-chloro-5-nitrobenzene;BENZENE, 2-BROMO-1-CHLORO-4-NITRO-;MFCD00100437;1-chloro-2-bromo-4-nitrobenzene;3-bromo4-chloronitrobenzene;2-bromo-4-nitrochlorobenzene;SCHEMBL899840;3-bromo-4-chloro-nitrobenzene;3-bromo-4-chloro-1-nitrobenzene;DTXSID30370788;CGTVUAQWGSZCFH-UHFFFAOYSA-N;2-bromo-1-chloro-4-nitro-benzene;STL368058;AKOS009158015;CS-W012870;GS-3404;AC-26064;SY017807;AM20060274;B1624;FT-0637380;5-BOC-AMINO-PYRAZINE-2-CARBOXYLICACID;EN300-56234;A20742;Z852036266

Chemical Property of 3-Bromo-4-chloronitrobenzene

Chemical Property:

• Vapor Pressure: 0.00434mmHg at 25°C
• Melting Point: 58 °C
• Refractive Index: 1.618
• Boiling Point: 287.239 °C at 760 mmHg
• Flash Point: 127.518 °C
• PSA: 45.82000
• Density: 1.827 g/cm³
• LogP: 3.53390
• Storage Temp.: Room temperature.
• Solubility.: soluble in Methanol
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 234.90357
• Heavy Atom Count: 11
• Complexity: 161

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Bromo-1-chloro-4-nitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Br)Cl

Technology Process of 3-Bromo-4-chloronitrobenzene

There total 9 articles about 3-Bromo-4-chloronitrobenzene 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: 85.0%

4-chlorobenzonitrile (100-00-5) → 3-bromo-4-chloronitrobenzene (16588-26-4)

Guidance literature:

With potassium bromate; sulfuric acid; at 80 ℃; for 5h;

Reference yield: 36.0%

2-chloro-5-nitrobenzoic acid (2516-96-3) → 3-bromo-4-chloronitrobenzene (16588-26-4)

Guidance literature:

With oxygen; copper diacetate; silver sulfate; sodium bromide; In dimethyl sulfoxide; at 160 ℃; for 30h; under 760.051 Torr; Schlenk technique;

DOI:10.1039/c8ob01095a

Reference yield:

→ 3-bromo-4-chloronitrobenzene (16588-26-4) + 1-bromo-2-chloro-4-nitrobenzene (29682-39-1)

Guidance literature:

upstream raw materials:

H₂NC₆H₃(Cl)NO₂

2-bromo-4-nitroaniline

4-chlorobenzonitrile

2-bromo-1-chlorobenzene

Downstream raw materials:

(2-bromo-4-nitro-phenyl)-(4-nitro-phenyl)-sulfide

4-chloro-3-(4-methyl-3-pyridyl)nitrobenzene

4-chloro-3-((4-bromophenyl)thio)-1-nitrobenzene

(2-bromo-4-nitro-phenyl)-(4-nitro-phenyl)-sulfone

Refernces

• 1、 -. "CONDENSED PYRROLES AS NOVEL BROMODOMAIN INHIBITORS". Paragraph 00172-00175. . Retrieved 2020/07/14.
• 2、 Fu, Zhengjiang,Jiang, Ligao,Zuo, Qianming,Li, Zhaojie,Liu, Yanzhu,Wei, Zhenhong,Cai, Hu. "Inexpensive NaX (X = I, Br, Cl) as a halogen donor in the practical Ag/Cu-mediated decarboxylative halogenation of aryl carboxylic acids under aerobic conditions". supporting information. p. 5416 - 5421. Retrieved 2018/08/12.