4-Methyl-3-nitrophenol

Base Information

• Chemical Name: 4-Methyl-3-nitrophenol
• CAS No.: 2042-14-0
• Molecular Formula: C7H7NO3
• Molecular Weight: 153.137
• Hs Code.: 2908.90
• European Community (EC) Number: 218-044-6
• NSC Number: 41205
• UNII: 4B422HUD6H
• DSSTox Substance ID: DTXSID90879085
• Nikkaji Number: J141.535B
• Wikidata: Q27259363
• Mol file: 2042-14-0.mol

Synonyms:4-Methyl-3-nitrophenol;2042-14-0;3-Nitro-4-methylphenol;3-NITRO-P-CRESOL;4-methyl-3-nitro-phenol;4-Hydroxy-2-nitrotoluene;Phenol, 4-methyl-3-nitro-;2-Nitro-4-hydroxytoluene;p-Cresol, 3-nitro-;4-methyl-5-nitrophenol;UNII-4B422HUD6H;4B422HUD6H;EINECS 218-044-6;NSC-41205;2(OR 4)-METHYL-3-NITROPHENOL;68137-09-7;3-Nitro-p-kresol;NSC41205;MFCD00007244;3- nitro- p- cresol;2-nitro-4-hydroxy toluene;SCHEMBL310638;DTXSID90879085;3-NITRO-P-CRESOL [INCI];AM839;4-Hydroxy-1-methyl-2-nitrobenzene;CS-D1224;NSC 41205;STL214887;AKOS005136098;AC-3103;GS-3212;BP-20234;FT-0619039;N0210;EN300-49210;M-4257;A814539;AE-508/43280921;Q27259363;F0001-2372

Chemical Property of 4-Methyl-3-nitrophenol

Chemical Property:

• Appearance/Colour: Pale yellow crystalline sSolid
• Vapor Pressure: 0.00294mmHg at 25°C
• Melting Point: 78-81 °C
• Refractive Index: 1.596
• Boiling Point: 276 °C at 760 mmHg
• PKA: 8.66±0.10(Predicted)
• Flash Point: 125.2 °C
• PSA: 66.05000
• Density: 1.32 g/cm³
• LogP: 2.13200
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Ethyl Acetate, Methanol
• Water Solubility.: Slightly soluble in water.
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 153.042593085
• Heavy Atom Count: 11
• Complexity: 154

Purity/Quality:

98%min ^*data from raw suppliers

3-Nitro-4-methylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitrophenols
• Canonical SMILES: CC1=C(C=C(C=C1)O)[N+](=O)[O-]
• Uses: 3-Nitro-4-methylphenol (cas# 2042-14-0) is a compound useful in organic synthesis.

Technology Process of 4-Methyl-3-nitrophenol

There total 13 articles about 4-Methyl-3-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: 93.0%

p-cresol (106-44-5) → 4-methyl-2-nitrophenol (119-33-5) + 4-methyl-5-nitrophenol (2042-14-0)

Guidance literature:

With nitro acetate; silica gel; In chloroform; at -20 - 20 ℃;

DOI:10.1016/S0040-4020(99)00320-8

Reference yield: 80.0%

(4-methyl-3-nitrophenyl)boronic acid (80500-27-2) → 4-methyl-5-nitrophenol (2042-14-0)

Guidance literature:

With potassium hydroxide; In dimethyl sulfoxide; at 100 ℃; for 0.0833333h; Microwave irradiation; Green chemistry;

DOI:10.1039/c9gc01965k

Reference yield: 75.0%

4-Methyl-3-nitroanilin (119-32-4) → 4-methyl-5-nitrophenol (2042-14-0)

Guidance literature:

With sulfuric acid; sodium nitrite; In water;

DOI:10.1002/chem.200802722

upstream raw materials:

di-p-tolyl carbonate

carbonic acid bis-(4-methyl-3-nitro-phenyl ester)

4-Methyl-3-nitroanilin

p-cresol

Downstream raw materials:

4-methyl-2-(4-methyl-3-nitro-phenoxy)-quinoline

4-ethoxy-1-methyl-2-nitrobenzene

(4-methyl-3-nitro-phenoxy)-acetic acid

Thiophosphoric acid O-ethyl ester O'-(4-methyl-3-nitro-phenyl) ester S-propyl ester

Refernces

• 1、 Boccuto, Adele,Botta, Maurizio,Brai, Annalaura,Bugli, Francesca,Dreassi, Elena,Garbelli, Anna,Giannini, Alessia,Maga, Giovanni,Martini, Maurizio,Pennisi, Carla,Riva, Valentina,Saladini, Francesco,Sanguinetti, Maurizio,Trivisani, Claudia Immacolata,Zamperini, Claudio,Zazzi, Maurizio. "DDX3X inhibitors, an effective way to overcome HIV-1 resistance targeting host proteins". supporting information. . Retrieved 2020/05/22.
• 2、 Yin, Weiyan,Pan, Xizhi,Leng, Wenxi,Chen, Jian,He, Haifeng. "The highly efficient air oxidation of aryl and alkyl boronic acids by a microwave-assisted protocol under transition metal-free conditions". supporting information. p. 4614 - 4618. Retrieved 2019/09/09.