2,4,6-Tri-tert-butylnitrobenzene

Base Information

• Chemical Name: 2,4,6-Tri-tert-butylnitrobenzene
• CAS No.: 4074-25-3
• Molecular Formula: C18H29NO2
• Molecular Weight: 291.434
• Hs Code.: 2904209090
• European Community (EC) Number: 223-789-5
• UNII: M9J7A2WQ2L
• DSSTox Substance ID: DTXSID00193724
• Nikkaji Number: J217.884B
• Wikidata: Q72515491
• Mol file: 4074-25-3.mol

Synonyms:2,4,6-Tri-tert-butylnitrobenzene;4074-25-3;1,3,5-Tri-tert-butyl-2-nitrobenzene;2,4,6-tri-t-Butylnitrobenzene;1,3,5-Tritert-butyl-2-nitrobenzene;1,3,5-Tri(tert-butyl)-2-nitrobenzene;2-Nitro-1,3,5-tri-tert-butylbenzene;M9J7A2WQ2L;2,4,6 Tri-tert-butylnitrobenzene;EINECS 223-789-5;MFCD00008818;2,4,6-Tri-tert-butyl-1-nitrobenzene;1,3,5-Tri-tert-butyl-2-nitro-benzene;Benzene, 1,3,5-tris(1,1-dimethylethyl)-2-nitro-;C18H29NO2;UNII-M9J7A2WQ2L;SCHEMBL4915349;DTXSID00193724;AKOS015912915;AKOS016845997;Nitrobenzene, 2,4,6-tri-tert-butyl-;1,3,5-Tritert-butyl-2-nitrobenzene #;2,4,6-Tri-tert-butylnitrobenzene, 99%;AS-10118;SY040576;CS-0154924;FT-0606531;T1821;2 pound not4 pound not6-tri-t-Butylnitrobenzene;AH-034/04917022;1,3,5-TRIS(1,1-DIMETHYLETHYL)-2-NITROBENZENE

Chemical Property of 2,4,6-Tri-tert-butylnitrobenzene

Chemical Property:

• Appearance/Colour: off-white to beige powder
• Vapor Pressure: 0.000422mmHg at 25°C
• Melting Point: 205-206oC(lit.)
• Refractive Index: 1.5301 (estimate)
• Boiling Point: 326°Cat760mmHg
• Flash Point: 108.7°C
• PSA: 45.82000
• Density: 0.967g/cm³
• LogP: 6.01050
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 291.219829168
• Heavy Atom Count: 21
• Complexity: 352

Purity/Quality:

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

2,4,6-Tri-tert-butylnitrobenzene ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2,4,6-Tri-tert-butylnitrobenzene

There total 12 articles about 2,4,6-Tri-tert-butylnitrobenzene 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%

1,3,5-Tri-tert-butylbenzene (1460-02-2) → 2,4,6-tri-tert-butylnitrobenzene (4074-25-3)

Guidance literature:

With nitric acid; acetic anhydride; acetic acid; at 40 ℃; for 0.75h; Inert atmosphere;

DOI:10.1002/chem.201704278

Reference yield: 54.0%

2,4,6-Tri-tert-butylaniline (961-38-6) → 2,4,6-tri-tert-butylnitrobenzene (4074-25-3) + 2,6-di-tert-butyl-1,4-benzoquinon-1-imine (15197-88-3) + 2,4,6-tri-tert-butyl-4-tert-butylperoxy-2,5-cyclohexadien-1-imine (143726-74-3)

Guidance literature:

With tert.-butylhydroperoxide; salcomine; In water; 1,2-dichloro-ethane; at 23 - 24 ℃; for 2.66667h;

DOI:10.1016/S0040-4039(00)60100-4

Reference yield: 54.0%

tert.-butylhydroperoxide (75-91-2) + 2,4,6-Tri-tert-butylaniline (961-38-6) → 2,4,6-tri-tert-butylnitrobenzene (4074-25-3) + 2,6-di-tert-butyl-1,4-benzoquinon-1-imine (15197-88-3) + 2,4,6-tri-tert-butyl-4-tert-butylperoxy-2,5-cyclohexadien-1-imine (143726-74-3)

Guidance literature:

salcomine; In water; 1,2-dichloro-ethane; at 23 - 24 ℃; for 2.66667h; Mechanism; Product distribution; other substrates;

DOI:10.1016/S0040-4039(00)60100-4

upstream raw materials:

1,3,5-Tri-tert-butylbenzene

4-Adamantan-1-yl-2,4,6-tri-tert-butyl-cyclohexa-2,5-dienone oxime

tert.-butylhydroperoxide

2,4,6-Tri-tert-butylaniline

Downstream raw materials:

2,4-di-t-butyl-6-isopropylaniline

2,6-Di-tert.-butyl-1,4-diamino-benzol

2,4-di-tert-butyl-6-methylaniline

N-(2,4,6-tri-tert-butylphenyl)-acetamide

Refernces

• 1、 -. "SUBSTITUTED NITROBENZENE DERIVATIVES AS MEDICINES AND OTHER USEFUL USES THEREOF". . . Retrieved 2008/06/13.
• 2、 Foerster, Stefan,Rieker, Anton,Maruyama, Kazushige,Murata, Kunihiko,Nishinaga, Akira. "Cobalt schiff base complex-catalyzed oxidation of anilines with tert-butyl hydroperoxide". . p. 3320 - 3326. Retrieved 2007/10/03.