Nitrobenzene-13C6

Base Information

• Chemical Name: Nitrobenzene-13C6
• CAS No.: 89059-37-0
• Molecular Formula: C₆H₅NO₂
• Molecular Weight: 129.045
• European Community (EC) Number: 693-126-6
• DSSTox Substance ID: DTXSID10480612
• Wikidata: Q82315526
• Mol file: 89059-37-0.mol

Synonyms:Nitrobenzene-13C6;89059-37-0;nitro(1,2,3,4,5,6-13C6)cyclohexatriene;Nitrobenzene(13c6);SCHEMBL1330714;DTXSID10480612;AT35727;Nitrobenzene-13C6, 99 atom % 13C;Nitrobenzene 13C6 100 microg/mL in Methanol;NITROBENZENE-1,2,3,4,5,6-13C6;Benzene-1,2,3,4,5,6-13C6, 1-nitro-;Benzene-13C6, nitro- (9CI);1-Nitrobenzene-1,2,3,4,5,6-13C6;Nitrobenzene 13C6

Chemical Property of Nitrobenzene-13C6

Chemical Property:

• Melting Point: 5-6 °C(lit.)
• Refractive Index: n20/D 1.553(lit.)
• Boiling Point: 210-211 °C(lit.)
• Flash Point: 88 °C
• PSA: 45.82000
• Density: 1.253 g/mL at 25 °C
• LogP: 2.11800
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 129.05215741
• Heavy Atom Count: 9
• Complexity: 102

Purity/Quality:

99%, ^*data from raw suppliers

Nitrobenzene-13C6 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T,N
• Statements: 23/24/25-40-48/23/24-51/53-62-52/53-48/23/24/25-60
• Safety Statements: 28-36/37-45-61-53

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)[N+](=O)[O-]
• Isomeric SMILES: [13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)[N+](=O)[O-]

Technology Process of Nitrobenzene-13C6

There total 2 articles about Nitrobenzene-13C6 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: 90.0%

benzene-(13)C6 (32488-44-1) → <(13)C6> nitrobenzene (89059-37-0)

Guidance literature:

With sulfuric acid; nitric acid; at 40 - 70 ℃; for 0.833333h;

Reference yield: 84.0%

benzene-(13)C6 (32488-44-1) → nitro[15N]benzene[1,2,3,4,5,6‐13C6] (89059-37-0)

Guidance literature:

With [¹⁵N]-potassium nitrate; sulfuric acid; In dichloromethane; at 20 ℃; Cooling with ice;

DOI:10.1002/jlcr.3721

upstream raw materials:

benzene-⁽¹³⁾C₆