Phenol, 4-chloro-5-methyl-2-nitro-

Base Information

• Chemical Name: Phenol, 4-chloro-5-methyl-2-nitro-
• CAS No.: 7147-89-9
• Molecular Formula: C7H6ClNO3
• Molecular Weight: 187.583
• Hs Code.: 2908999090
• European Community (EC) Number: 230-461-5
• NSC Number: 28451
• UNII: PQ2QEV95F9
• DSSTox Substance ID: DTXSID7064572
• Nikkaji Number: J60.152G
• Wikidata: Q72454384
• Mol file: 7147-89-9.mol

Synonyms:7147-89-9;4-Chloro-6-nitro-m-cresol;4-CHLORO-5-METHYL-2-NITROPHENOL;4-Chloro-3-methyl-6-nitrophenol;Phenol, 4-chloro-5-methyl-2-nitro-;m-Cresol, 4-chloro-6-nitro-;PQ2QEV95F9;EINECS 230-461-5;MFCD00007114;NSC 28451;NSC-28451;NSC28451;UNII-PQ2QEV95F9;SCHEMBL305329;4-Chloro-6-nitro-meta-cresol;DTXSID7064572;4-chloro 3-methyl 6-nitrophenol;4-Chloro-5-methyl-2-nitro-phenol;4-Chloro-5-methyl-2-nitrophenol #;GEO-00755;AKOS005254630;AKOS015916640;AKOS040744801;4-Chloro-3-methyl-6-nitrophenol, 97%;AS-60582;C1684;CS-0079878;FT-0618139;EN300-190308;J-515121

Chemical Property of Phenol, 4-chloro-5-methyl-2-nitro-

Chemical Property:

• Appearance/Colour: yellow to greenish powder
• Vapor Pressure: 0.00281mmHg at 25°C
• Melting Point: 132-134 °C
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 276.7 °C at 760 mmHg
• PKA: 6.51±0.27(Predicted)
• Flash Point: 121.1 °C
• PSA: 66.05000
• Density: 1.4219 (rough estimate)
• LogP: 2.78540
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 187.0036207
• Heavy Atom Count: 12
• Complexity: 182

Purity/Quality:

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

4-Chloro-6-nitro-m-cresol >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1Cl)[N+](=O)[O-])O
• Uses: 4-Chloro-3-methyl-6-nitrophenol was used to evaluate toxicity in Tetrahymena pyriformis by quantitative structure-toxicity relationships-topological substructural molecular design method.

Technology Process of Phenol, 4-chloro-5-methyl-2-nitro-

There total 17 articles about Phenol, 4-chloro-5-methyl-2-nitro- 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: 67.0%

4-Chloro-3-methylphenol (59-50-7) → 4-chloro-3-methyl-2,6-dinitro-phenol (15968-57-7) + 4-chloro-5-methyl-2-nitrophenol (7147-89-9) + 4-chloro-3-methyl-2-nitrophenol (6815-42-5)

Guidance literature:

With ethylammonium nitrate; trifluoroacetic anhydride; at -5 - 0 ℃; for 0.166667h; Inert atmosphere;

DOI:10.1021/jo201374a

Reference yield: 60.0%

4-Chloro-3-methylphenol (59-50-7) → 4-chloro-5-methyl-2-nitrophenol (7147-89-9)

Guidance literature:

With aluminum(III) nitrate nonahydrate; sulfuric acid; silica gel; silica gel; In dichloromethane; at 20 ℃; for 1.83333h;

DOI:10.1139/V09-081

Reference yield: 43.0%

4-Chloro-3-methylphenol (59-50-7) → 4-chloro-5-methyl-2-nitrophenol (7147-89-9) + 4-chloro-3-methyl-2-nitrophenol (6815-42-5)

Guidance literature:

With bismuth (III) nitrate pentahydrate; In acetone; at 56 ℃; for 20h; Reagent/catalyst;

DOI:10.1080/00397911.2014.954730

upstream raw materials:

4-Chloro-3-methylphenol

2-nitro-5-methylphenol

5-chloro-2-hydroxy-4-methyl-benzoic acid

2-bromo-4-chloro-5-methylphenol

Downstream raw materials:

1-chloro-4-methoxy-2-methyl-5-nitro-benzene

2-(4-cloro-5-metil-2-nitrofenossi)-N,N,N',N'-tetraetilmalonammide

5-chloro-6-methylbenzo[d]oxazol-2(3H)-one

4-amino-2-chloro-5-methoxybenzoic acid

Refernces

• 1、 Liddle, John,Beaufils, Benjamin,Binnie, Margaret,Bouillot, Anne,Denis, Alexis A.,Hann, Michael M.,Haslam, Carl P.,Holmes, Duncan S.,Hutchinson, Jon P.,Kranz, Michael,McBride, Andrew,Mirguet, Olivier,Mole, Damian J.,Mowat, Christopher G.,Pal, Sandeep,Rowland, Paul,Trottet, Lionel,Uings, Iain J.,Walker, Ann L.,Webster, Scott P.. "The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis". . p. 2023 - 2028. Retrieved 2017/04/10.
• 2、 W?sińska, Ma?gorzata,Korczewska, Anna,Giurg, Miros?aw,Skarzewski, Jacek. "Improved Protocol for Mononitration of Phenols with Bismuth(III) and Iron(III) Nitrates". supporting information. p. 143 - 150. Retrieved 2015/10/20.