Benzene-1,2,4,5-d4, 3-chloro-6-nitro-

Base Information

• Chemical Name: Benzene-1,2,4,5-d4, 3-chloro-6-nitro-
• CAS No.: 68239-23-6
• Molecular Formula: C6H4ClNO2
• Molecular Weight: 161.524
• European Community (EC) Number: 269-435-3
• DSSTox Substance ID: DTXSID301297209
• Nikkaji Number: J289.078J
• Mol file: 68239-23-6.mol

Synonyms:68239-23-6;4-CHLORONITROBENZENE-D4;Benzene-1,2,4,5-d4, 3-chloro-6-nitro-;1-chloro-2,3,5,6-tetradeuterio-4-nitrobenzene;1-Chloro-4-nitro(2H4)benzene;EINECS 269-435-3;4-Chloro-2,3,5,6-tetradeutero-1-nitrobenzene;4-Chloronitrobenzene D4;C6ClD4NO2;C6-Cl-D4-N-O2;1-chloro-4-nitro(?H?)benzene;SCHEMBL17770360;DTXSID301297209;CS-T-50879;3-Chloro-6-nitrobenzene-1,2,4,5-d4;D98159

Chemical Property of Benzene-1,2,4,5-d4, 3-chloro-6-nitro-

Chemical Property:

• Vapor Pressure: 0.0541mmHg at 25°C
• Melting Point: 82 - 84°C
• Boiling Point: 242°C at 760 mmHg
• Flash Point: 94.5°C
• PSA: 45.82000
• Density: 1.427g/cm³
• LogP: 2.77140
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 161.0181630
• Heavy Atom Count: 10
• Complexity: 126

Purity/Quality:

99%, ^*data from raw suppliers

4-Chloronitrobenzene-d4 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])Cl
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[N+](=O)[O-])[2H])[2H])Cl)[2H]
• Uses: 4-CHLORONITROBENZENE-D4 is a common intermediate in the production of a number of industrially useful compounds. Isotope labelled 4-Chloronitrobenzene is a common intermediate in the production of a number of industrially useful compounds.

Technology Process of Benzene-1,2,4,5-d4, 3-chloro-6-nitro-

There total 2 articles about Benzene-1,2,4,5-d4, 3-chloro-6-nitro- 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: 37.0%

chlorobenzene-d(5) (3114-55-4,59164-11-3) → 1-chloro-4-nitrobenzene-d4 (68239-23-6)

Guidance literature:

With sulfuric acid-d2; nitric acid-d1; In water-d2; at 70 ℃; for 5h;

DOI:10.1021/jo00091a015

Reference yield:

→ 1-chloro-4-nitrobenzene-d4 (68239-23-6)

Guidance literature:

Nitrierung von D5-Chlorbenzol;

Reference yield: 65.0%

1-chloro-4-nitrobenzene-d4 (68239-23-6) → p-Nitrobenzene-d4-thiol (156268-43-8) + 4,4'-Dinitrophenyl-d8-disulfide

Guidance literature:

With sodium sulfide; sodium hydroxide; In ethanol; for 2h; Heating;

DOI:10.1021/jo00091a015

upstream raw materials:

chlorobenzene-d⁽⁵⁾

Downstream raw materials:

p-Nitrobenzene-d4-thiol

4-Nitrobenzenesulfenyl-d4 chloride

N-<(4-Nitrophenyl-d4)thio>-7-tert-butyl-1-aminopyrene

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