2-Methyl-4-nitrophenol

Base Information

• Chemical Name: 2-Methyl-4-nitrophenol
• CAS No.: 99-53-6
• Molecular Formula: C7H7NO3
• Molecular Weight: 153.137
• Hs Code.: 2908999090
• NSC Number: 1022
• UNII: 105DL35HIB
• DSSTox Substance ID: DTXSID4073889
• Wikidata: Q27251115
• ChEMBL ID: CHEMBL107610
• Mol file: 99-53-6.mol

Synonyms:2-METHYL-4-NITROPHENOL;99-53-6;4-Nitro-o-cresol;Phenol, 2-methyl-4-nitro-;2-Hydroxy-5-nitrotoluene;p-Nitro-o-cresol;o-Cresol, 4-nitro-;2-Methyl-4-nitro-phenol;4-Nitro-2-methylphenol;NSC 1022;EINECS 202-763-7;BRN 1365535;UNII-105DL35HIB;105DL35HIB;1-hydroxy-2-methyl-4-nitrobenzene;NSC-1022;4-06-00-02011 (Beilstein Handbook Reference);NSC1022;4-Nitro-o-kresol;2-methyl-4-nitroanisol;2-Mehtyl-4-nitrophenol;SCHEMBL61129;CHEMBL107610;2-Methyl-4-nitrophenol, 97%;DTXSID4073889;SCHEMBL12932222;2-METHYL-4-NITRO PHENOL;CL8893;MFCD01734013;AKOS009157937;CS-W014341;AS-13464;BP-12492;LS-55427;FT-0631522;N0670;EN300-54487;A806028;W-204189;Q27251115;Z415740536;MYJ

Chemical Property of 2-Methyl-4-nitrophenol

Chemical Property:

• Appearance/Colour: Pale yellow crystals
• Vapor Pressure: 0.00556mmHg at 25°C
• Melting Point: 93-98 °C(lit.)
• Refractive Index: 1.538
• Boiling Point: 311 °C at 760 mmHg
• PKA: 7.43±0.22(Predicted)
• Flash Point: 143.1 °C
• PSA: 66.05000
• Density: 1.32 g/cm³
• LogP: 2.13200
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 1.2
• 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%,99%, ^*data from raw suppliers

2-Methyl-4-nitrophenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])O
• Uses: 2-Methyl-4-nitrophenol is suitable as a target compound in the study on measurement of methylnitrophenol concentrations and stable isotope ratios in the atmospheric particulate matter and as an internal standard in the determination of monoaromatic nitro compounds in atmospheric aerosols using high performance liquid chromatography electrospray tandem mass spectrometry (HPLC/ESI-MS/MS) method.It may be used as starting material in the synthesis of 2-bromo-4-nitro-6-methylphenol.

Technology Process of 2-Methyl-4-nitrophenol

There total 40 articles about 2-Methyl-4-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: 98.5%

2-methyl-4-nitro-benzenamine (99-52-5) → 2-methyl-4-nitrophenol (99-53-6)

Guidance literature:

With water; sodium hydroxide; for 50h; Reagent/catalyst; Reflux;

Reference yield: 98.0%

ortho-cresol (95-48-7,77504-84-8) → 2-methyl-4-nitrophenol (99-53-6)

Guidance literature:

With (NH₄)2Ce(NO₃)6 on Ca-bentonite; In methanol; at 25 ℃; for 48h;

DOI:10.1080/00304940509354971

Reference yield: 96.0%

C14H10N4O7 (1426689-51-1) → 2-methyl-4-nitrophenol (99-53-6) + 2,4-dinitrobenzonitrile (4110-33-2)

Guidance literature:

With triethylamine; In water; acetonitrile; at 25 ℃; for 7h; Reagent/catalyst; Kinetics;

DOI:10.5012/bkcs.2013.34.4.1030

upstream raw materials:

piperidine

2-methyl-4-nitroanisole

p-nitroso-o-cresol

di-o-tolyl carbonate

Downstream raw materials:

2-ethoxy-5-nitrotoluene

dimethyl{2-[(2-methyl-4-nitrophenyl)oxy]ethyl}amine

phosphoric acid diethyl ester-(2-methyl-4-nitro-phenyl ester)

2-(2-methyl-4-nitrophenoxy)pyrazine

Refernces

• 1、 Bhooshan,Rajanna,Govardhan,Venkanna,Satish Kumar. "Kinetics and mechanism of trichloroisocyanuric acid/NaNO2-triggered nitration of aromatic compounds under acid-free and Vilsmeier-Haack conditions". . p. 445 - 462. Retrieved 2019/04/10.
• 2、 Rajanna,Muppidi, Suresh,Pasnoori, Srinivas,Saiprakash. "Sodium perborate/NaNO2/KHSO4-triggered synthesis and kinetics of nitration of aromatic compounds". . p. 6023 - 6038. Retrieved 2018/09/21.