Nitrobenzene-d5

Base Information

• Chemical Name: Nitrobenzene-d5
• CAS No.: 4165-60-0
• Molecular Formula: C6D5 N O2
• Molecular Weight: 128.071
• Hs Code.: 28459000
• European Community (EC) Number: 224-014-3
• DSSTox Substance ID: DTXSID6049690
• Nikkaji Number: J224.967G
• Wikidata: Q81984660
• Mol file: 4165-60-0.mol

Synonyms:Nitrobenzene-d5;4165-60-0;1,2,3,4,5-pentadeuterio-6-nitrobenzene;Nitrobenzene D5;Nitro(2H5)benzene;Benzene-d5, nitro-;Benzene-D5-, nitro-;EINECS 224-014-3;Nitrobenzene-d5, 99.5 atom % D;Pentadeuteronitrobenzene;1-nitro(?H?)benzene;[2H5]Benzene, nitro-;C6D5NO2;SCHEMBL1332838;DTXSID6049690;CHEBI:193044;C6-D5-N-O2;1-Nitrobenzene-2,3,4,5,6-d5;Nitrobenzene-d5, analytical standard;MFCD00044415;AKOS015888357;CS-T-59336;AS-75515;Nitrobenzene D5 100 microg/mL in Acetone;Nitrobenzene D5 2000 microg/mL in Methanol;A935664

Chemical Property of Nitrobenzene-d5

Chemical Property:

• Vapor Pressure: 0.274mmHg at 25°C
• Melting Point: 6oC
• Refractive Index: n20/D 1.5498(lit.)
• Boiling Point: 210.8°Cat760mmHg
• Flash Point: 81.4°C
• PSA: 45.82000
• Density: 1.215g/cm³
• LogP: 2.11800
• Storage Temp.: 2-8°C
• Solubility.: 1.9g/l
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 128.063412132
• Heavy Atom Count: 9
• Complexity: 102

Purity/Quality:

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

Nitrobenzene-d5 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): TN
• Hazard Codes: T,N,Xn
• Statements: 23/24/25-40-48/23/24-51/53-62-63-43-36/37/38-45-52/53-48/23/24/25-60-67
• Safety Statements: 28-36/37-45-61-24/25-23-53-26

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitros, Aromatic
• Canonical SMILES: C1=CC=C(C=C1)[N+](=O)[O-]
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])[N+](=O)[O-])[2H])[2H]
• Uses: (Nitrobenzene-d5) Labelled Nitrobenzene, used mainly in the production of the chemical precursor aniline.

Technology Process of Nitrobenzene-d5

There total 7 articles about Nitrobenzene-d5 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: 96.4%

benzene-d6 (1076-43-3) → nitrobenzene-d5 (4165-60-0)

Guidance literature:

benzene-d6; With sulfuric acid; nitric acid; at 2 ℃; for 1.33333h;

at 10 ℃; for 3h;

DOI:10.1002/chem.201901388

Reference yield:

perdeuteriated nitrobenzene anion (4165-60-0) + nitrobenzene (98-95-3,26969-40-4) → nitrobenzene-d5 (4165-60-0) + nitrobenzene radical anion (98-95-3,12169-65-2)

Guidance literature:

at 76.9 ℃; Rate constant;

DOI:10.1021/ja00029a014

Reference yield:

perdeuteriated nitrobenzene anion radical (4165-60-0) + nitrobenzene (98-95-3,26969-40-4) → nitrobenzene-d5 (4165-60-0) + nitrobenzene anion radical (98-95-3)

Guidance literature:

In ammonia; at -63 ℃; Equilibrium constant; Thermodynamic data; ΔG⁰; diff. solvents;

DOI:10.1021/j100171a038

upstream raw materials:

benzene-d6

nitrobenzene

nitrobenzene anion radical

perylene radical anion

Downstream raw materials:

nitrobenzene

nitrosobenzene-d₅

aniline-d5

3,5-dideuterio-aniline

Refernces

• 1、 Kumar, Amrendra,Tadigoppula, Narender. "Synthesis of Unprotected and Highly Substituted Indoles by the Ruthenium(II)-Catalyzed Reaction of Phenyl Isocyanates with Diaryl/Diheteroaryl Alkynes/Ethyl-3-phenyl Propiolates". supporting information. p. 8 - 12. Retrieved 2021/01/13.
• 2、 Liu, Yan-Hua,Song, Hong,Zhang, Chi,Liu, Yue-Jin,Shi, Bing-Feng. "Copper-Catalyzed Modular Access to N-Fused Polycyclic Indoles and 5-Aroyl-pyrrol-2-ones via Intramolecular N—H/C—H Annulation with Alkynes: Scope and Mechanism Probes". supporting information. p. 1545 - 1552. Retrieved 2020/09/09.