4-Nitrophenethyl bromide

Base Information

• Chemical Name: 4-Nitrophenethyl bromide
• CAS No.: 5339-26-4
• Molecular Formula: C8H8BrNO2
• Molecular Weight: 230.061
• Hs Code.: 29049085
• European Community (EC) Number: 226-271-7
• NSC Number: 100730,3493
• DSSTox Substance ID: DTXSID90201549
• Nikkaji Number: J104.764G
• Wikidata: Q72495122
• Mol file: 5339-26-4.mol

Synonyms:4-nitrophenethyl bromide;4-nitrophenyl-ethyl-bromide;NPB

Chemical Property of 4-Nitrophenethyl bromide

Chemical Property:

• Appearance/Colour: Slightly yellow solid.
• Vapor Pressure: 0.00115mmHg at 25°C
• Melting Point: 67-69 °C(lit.)
• Refractive Index: 1.595
• Boiling Point: 309.6 °C at 760 mmHg
• Flash Point: 141 °C
• PSA: 45.82000
• Density: 1.562g/cm³
• LogP: 3.05540
• Storage Temp.: Store below +30°C.
• Solubility.: Chloroform(Slightly), Dichloromethane (Slightly), Methanol (Slightly)
• Water Solubility.: Soluble in water (partly) and methanol.
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 228.97384
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

4-Nitrophenethyl bromide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-43
• Safety Statements: 26-36/37-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCBr)[N+](=O)[O-]
• Uses: 4-nitrophenethyl bromide is used a s a GST T1-1 substrate for identifying many kinetic parameters (Km, Kcat) for hGST T1-1 variants.

Technology Process of 4-Nitrophenethyl bromide

There total 11 articles about 4-Nitrophenethyl bromide 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: 86.0%

4-ethylnitrobenzene (100-12-9,94234-68-1,34527-20-3) → (4-nitrophenyl)ethyl bromide (5339-26-4)

Guidance literature:

With dihydrogen peroxide; bromine; In dichloromethane; water; for 4h; Reflux;

Reference yield: 73.0%

4-nitrostyrene (100-13-0) → (4-nitrophenyl)ethyl bromide (5339-26-4)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); hydrogen bromide; In toluene; at 0 ℃; for 2h;

DOI:10.1039/c6ob00692b

Reference yield: 69.0%

2-(4-nitrophenyl)ethanol (100-27-6) → (4-nitrophenyl)ethyl bromide (5339-26-4)

Guidance literature:

With carbon tetrabromide; triphenylphosphine; In benzene; for 0.5h; Ambient temperature;

upstream raw materials:

1-phenyl-2-bromoethane

2-(4-nitrophenyl)ethanol

4-nitrobenzeneacetic acid

4-nitrophenylacetyl chloride

Downstream raw materials:

methyl-(4-nitro-phenethyl)-sulfone

1-(4-nitro-phenethyl)-4-phenyl-piperidine-4-carboxylic acid ethyl ester

4-nitrostyrene

4-(2-bromoethyl)aniline

Refernces

• 1、 -. "Bimodal ligands with macrocyclic and acyclic binding moieties, complexes and compositions thereof, and methods of using". Page/Page column 109; 110; 137 - 139. . Retrieved 2015/09/23.
• 2、 -. "ANION RECEPTOR, AND ELECTROLYTE USING THE SAME". Page/Page column 31-32. . Retrieved 2008/06/13.