3,6-Dimethyl-2-nitrophenol

Base Information

• Chemical Name: 3,6-Dimethyl-2-nitrophenol
• CAS No.: 71608-10-1
• Molecular Formula: C8H9NO3
• Molecular Weight: 167.164
• Hs Code.: 2908999090
• NSC Number: 89793
• UNII: 9T0HKQ8H5N
• DSSTox Substance ID: DTXSID00293475
• Wikidata: Q82032218
• Mol file: 71608-10-1.mol

Synonyms:3,6-Dimethyl-2-nitrophenol;71608-10-1;Phenol, 3,6-dimethyl-2-nitro-;2,5-dimethyl-6-nitrophenol;NSC-89793;2,5-Xylenol, 6-nitro-;9T0HKQ8H5N;Phenol, 2,5-dimethyl-6-nitro-;MFCD12198862;NSC89793;UNII-9T0HKQ8H5N;NCIOpen2_001457;SCHEMBL9559517;DTXSID00293475;VIQHHRZADKSPIM-UHFFFAOYSA-N;WCA60810;AKOS015888221;AC-7291;AS-31537;SY005501;CS-0455179;FT-0736858;A866408

Chemical Property of 3,6-Dimethyl-2-nitrophenol

Chemical Property:

• Vapor Pressure: 0.0148mmHg at 25°C
• Melting Point: 34.5°C
• Refractive Index: 1.585
• Boiling Point: 249 °C at 760 mmHg
• PKA: 7.34±0.31(Predicted)
• Flash Point: 107.3 °C
• PSA: 66.05000
• Density: 1.263 g/cm³
• LogP: 2.44040
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 167.058243149
• Heavy Atom Count: 12
• Complexity: 178

Purity/Quality:

97% ^*data from raw suppliers

3,6-Dimethyl-2-nitrophenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C=C1)C)O)[N+](=O)[O-]

Technology Process of 3,6-Dimethyl-2-nitrophenol

There total 7 articles about 3,6-Dimethyl-2-nitrophenol 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:

2,5-Dimethylphenol (95-87-4) → 2,5-dimethyl-6-nitrophenol (71608-10-1) + 2,5-Dimethyl-1,4-benzoquinone (137-18-8) + 2,5-dimethyl-4-nitrocyclohexa-2,5-dienone (115822-06-5) + 3,6-dimethyl-6-nitrocyclohexa-2,4-dienone (77815-16-8)

Guidance literature:

With Nitrogen dioxide; In chloroform-d1; at -60 ℃; Further byproducts given;

DOI:10.1016/S0040-4039(00)82064-X

Reference yield:

2,5-Dimethylphenol (95-87-4) + nitric acid (7697-37-2,78989-43-2) + acetic acid (64-19-7,77671-22-8) → 2,5-dimethyl-6-nitrophenol (71608-10-1) + 2,5-Dimethyl-1,4-benzoquinone (137-18-8) + 4-nitro-2,5-xylenol (3139-05-7)

Guidance literature:

Reference yield:

2,5-Dimethylphenol (95-87-4) + silica gel → 2,5-dimethyl-6-nitrophenol (71608-10-1)

Guidance literature:

With nitric acid; In water;

upstream raw materials:

2,5-Dimethylphenol

3,6-dimethyl-6-nitrocyclohexa-2,4-dienone

nitric acid

acetic acid

Downstream raw materials:

3-Nitro-2-methoxy-1,4-dimethyl-benzol

3,6-dimethyl-2-aminophenol

2-amino-4-chloro-3,6-dimethyl-phenol

acetic acid-(3-chloro-6-hydroxy-2,5-dimethyl-anilide)