2-Chloro-3-nitrotoluene

Base Information

• Chemical Name: 2-Chloro-3-nitrotoluene
• CAS No.: 3970-40-9
• Molecular Formula: C7H6 Cl N O2
• Molecular Weight: 171.583
• Hs Code.: 29049090
• European Community (EC) Number: 223-591-9
• NSC Number: 87550
• UNII: 4D4MB5FE9P
• DSSTox Substance ID: DTXSID90192786
• Nikkaji Number: J141.338D
• Wikidata: Q72456183
• Mol file: 3970-40-9.mol

Synonyms:2-Chloro-3-nitrotoluene;3970-40-9;2-chloro-1-methyl-3-nitrobenzene;2-Chloro-3-methylnitrobenzene;2-Chloro-3-Nitro Toluene;Benzene, 2-chloro-1-methyl-3-nitro-;4D4MB5FE9P;EINECS 223-591-9;MFCD00134653;NSC-87550;NSC87550;UNII-4D4MB5FE9P;2-?Chloro-?3-?nitrotoluene;SCHEMBL541391;2-Chloro-3-nitrotoluene, 98%;DTXSID90192786;2-Chloro-1-methyl-3-nitro-benzene;NSC 87550;AKOS005145648;AM62204;CS-W002415;PS-5584;AC-25928;BP-12785;SY015141;A6630;C2611;FT-0635084;EN300-100607;AJ-797/43492847;J-508683

Chemical Property of 2-Chloro-3-nitrotoluene

Chemical Property:

• Melting Point: 21 °C(lit.)
• Refractive Index: n20/D 1.557(lit.)
• Boiling Point: 147 °C25 mm Hg(lit.)
• Flash Point: 113 ºC
• PSA: 45.82000
• Density: 1.298
• LogP: 3.07980
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 171.0087061
• Heavy Atom Count: 11
• Complexity: 157

Purity/Quality:

99.5% ^*data from raw suppliers

2-Chloro-3-nitrotoluene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,N
• Statements: 22-50
• Safety Statements: 61

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Chloro-3-nitrotoluene

There total 14 articles about 2-Chloro-3-nitrotoluene 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: 85.0%

2-methyl-6-nitrophenol (13073-29-5) → 2-chloro-3-nitrotoluene (3970-40-9)

Guidance literature:

With chlorine; Dichlorophenylphosphine; at 160 ℃; for 5h; Reagent/catalyst;

Reference yield: 82.0%

2-Methyl-6-nitroaniline (570-24-1) → 2-chloro-3-nitrotoluene (3970-40-9)

Guidance literature:

With tert.-butylnitrite; copper(l) chloride; In acetonitrile; at 65 ℃; for 3h; Inert atmosphere;

Reference yield: 56.0%

2-methyl-6-nitrobenzoic acid (13506-76-8) → 2-chloro-3-nitrotoluene (3970-40-9)

Guidance literature:

With oxygen; silver carbonate; potassium hydroxide; copper dichloride; In dimethyl sulfoxide; N,N-dimethyl-formamide; at 130 - 140 ℃;

DOI:10.1016/j.tetlet.2010.10.054

upstream raw materials:

2-Methyl-6-nitroaniline

2-methylchlorobenzene

nitric acid

1-methyl-3-nitrobenzene

Downstream raw materials:

7-Methyl-3H-benzothiazol-2-one

3-<2-(2-methyl-6-nitrophenoxy)phenyl>prop-1-ene

α-bromo-2-chloro-3-nitrotoluene

2-chloro-3-nitrobenzaldehyde

Refernces

• 1、 -. "Synthesis method of 2-fluoro-3-nitrobenzoic acid intermediate raw material". . . Retrieved 2021/06/26.
• 2、 Fu, Zhengjiang,Jiang, Ligao,Zuo, Qianming,Li, Zhaojie,Liu, Yanzhu,Wei, Zhenhong,Cai, Hu. "Inexpensive NaX (X = I, Br, Cl) as a halogen donor in the practical Ag/Cu-mediated decarboxylative halogenation of aryl carboxylic acids under aerobic conditions". supporting information. p. 5416 - 5421. Retrieved 2018/08/12.