1-tert-Butyl-2-nitrobenzene

Base Information

• Chemical Name: 1-tert-Butyl-2-nitrobenzene
• CAS No.: 1886-57-3
• Molecular Formula: C10H13 N O2
• Molecular Weight: 179.219
• Hs Code.: 2904209090
• European Community (EC) Number: 217-554-6
• NSC Number: 43039
• DSSTox Substance ID: DTXSID20172233
• Nikkaji Number: J199.709B
• Wikidata: Q83042350
• Mol file: 1886-57-3.mol

Synonyms:1-tert-Butyl-2-nitrobenzene;1886-57-3;2-(Tert-butyl)nitrobenzene;1-(tert-Butyl)-2-nitrobenzene;Benzene, 1-(1,1-dimethylethyl)-2-nitro-;EINECS 217-554-6;2-TERT-BUTYLNITROBENZENE;NSC43039;MFCD00082705;2-t-Butylnitrobenzene;o-nitro-t-butylbenzene;2-tert-Butyl-1-nitrobenzene;SCHEMBL419987;1-tert-Butyl-2-nitro-benzene;DTXSID20172233;BAA88657;NSC 43039;NSC-43039;AKOS006228864;AS-33078;CS-0328432;FT-0613428;A856771

Chemical Property of 1-tert-Butyl-2-nitrobenzene

Chemical Property:

• Vapor Pressure: 0.025mmHg at 25°C
• Melting Point: 1°C (estimate)
• Refractive Index: 1.5301 (estimate)
• Boiling Point: 256.2°Cat760mmHg
• Flash Point: 101.6°C
• PSA: 45.82000
• Density: 1.067g/cm³
• LogP: 3.41550
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 179.094628657
• Heavy Atom Count: 13
• Complexity: 190

Purity/Quality:

97% ^*data from raw suppliers

1-tert-Butyl-2-nitrobenzene ^*data from reagent suppliers

Safty Information:

• Safety Statements: S23:Do not inhale gas/fumes/vapour/spray.; S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=CC=C1[N+](=O)[O-]
• General Description: 1-TERT-BUTYL-2-NITROBENZENE is a substituted benzene derivative featuring a tert-butyl group at the 1-position and a nitro group at the 2-position. It is also known by several other names, including 2-tert-Butylnitrobenzene and o-Nitro-tert-butylbenzene. 1-TERT-BUTYL-2-NITROBENZENE is of interest in organic synthesis and may serve as an intermediate in the preparation of more complex chemical structures. Its sterically hindered tert-butyl group and electron-withdrawing nitro group influence its reactivity and potential applications in chemical transformations. No further specific conclusions can be drawn without additional context from the provided literature.

Technology Process of 1-tert-Butyl-2-nitrobenzene

There total 27 articles about 1-tert-Butyl-2-nitrobenzene 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: 84.6%

→ 1-tert-butyl-2-nitrobenzene (1886-57-3) + 4-tert-butylnitrobenzene (3282-56-2)

Guidance literature:

With 2-nitrobenzo[d]isothiazol-3(2H)-one 1,1-dioxide; at 55 - 60 ℃; for 3h; Overall yield = 94 percent; Inert atmosphere; Sealed tube;

Reference yield: 70.0%

tert-butylbenzene (253185-03-4,253185-04-5) → 1-tert-butyl-2-nitrobenzene (1886-57-3)

Guidance literature:

nitration;

DOI:10.1021/ja00228a035

Reference yield: 15.2%

tert-butylbenzene (253185-03-4,253185-04-5) → 1-tert-butyl-2-nitrobenzene (1886-57-3) + 4-tert-butylnitrobenzene (3282-56-2)

Guidance literature:

With nitric acid; at 50 ℃; for 3h;

DOI:10.1039/c2ra21582a

upstream raw materials:

tert-butylbenzene

4-tert-butyl-3-nitro-phenylamine

2-Nitro-3-amino-tert.-butylbenzol

tert-butylmagnesium chloride

Downstream raw materials:

3-(2-Hydroxy-1,1-dimethyl-ethyl)-2-[2-(2-hydroxy-1,1-dimethyl-ethyl)-phenylazo]-phenol

2,2′-di(tertbutyl)azobenzene

2-(1,1-dimethylethyl)-benzenamine

1-(tert-butyl)-2-iodobenzene