2-Nitro-4-(trifluoromethyl)benzonitrile

Base Information

• Chemical Name: 2-Nitro-4-(trifluoromethyl)benzonitrile
• CAS No.: 778-94-9
• Molecular Formula: C8H3F3N2O2
• Molecular Weight: 216.119
• Hs Code.: 29269090
• European Community (EC) Number: 212-298-1
• NSC Number: 88323
• UNII: E6Z0MKD079
• DSSTox Substance ID: DTXSID40228423
• Nikkaji Number: J193.170I
• Wikidata: Q27276946
• Mol file: 778-94-9.mol

Synonyms:2-Nitro-4-(trifluoromethyl)benzonitrile;778-94-9;4-Cyano-3-nitrobenzotrifluoride;2-nitro-4-trifluoromethylbenzonitrile;Benzonitrile, 2-nitro-4-(trifluoromethyl)-;C8H3F3N2O2;UNII-E6Z0MKD079;E6Z0MKD079;EINECS 212-298-1;NSC-88323;2-Nitro-4-trifluoromethyl-benzonitrile;EC 212-298-1;NSC88323;MFCD00014684;SCHEMBL463657;DTXSID40228423;2-nitro4-trifluoromethylbenzonitrile;C8-H3-F3-N2-O2;NSC 88323;TD1112;2-nitro-4-trifluoromethyl benzonitrile;AKOS005063753;AC-7725;CS-W014864;A9834;AM20041168;FT-0613162;2-Nitro-4-(trifluoromethyl)benzonitrile, 99%;EN300-749011;W-104293;Q27276946;P-TOLUNITRILE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-

Chemical Property of 2-Nitro-4-(trifluoromethyl)benzonitrile

Chemical Property:

• Appearance/Colour: yellow crystalline chunks
• Melting Point: 44-47 °C(lit.)
• Boiling Point: 280.4 °C at 760 mmHg 156-158 °C18 mm Hg(lit.)
• Flash Point: 113 ºC
• PSA: 69.61000
• Density: 1.49 g/cm³
• LogP: 3.00848
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 216.01466183
• Heavy Atom Count: 15
• Complexity: 301

Purity/Quality:

99% ^*data from raw suppliers

2-Nitro-4-(trifluoromethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,T,Xn
• Statements: 36/37/38-20/21/22-36/38
• Safety Statements: 26-36-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])C#N
• Uses: 2-Nitro-4-(trifluoromethyl)benzonitrile was used in the preparation of 2-nitro-4-(trifluoromethyl)benzaldehyde.

Technology Process of 2-Nitro-4-(trifluoromethyl)benzonitrile

There total 36 articles about 2-Nitro-4-(trifluoromethyl)benzonitrile 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: 97.0%

copper(I) cyanide (544-92-3) + 2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5) → 2-nitro-4-trifluoromethyl-benzonitrile (778-94-9)

Guidance literature:

lithium bromide; In tetrahydrofuran; at 130 ℃; for 6h; Product distribution / selectivity;

Reference yield: 95.0%

copper(l) cyanide + 2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5) → 2-nitro-4-trifluoromethyl-benzonitrile (778-94-9)

Guidance literature:

2-chloro-3-nitro-5-trifluoromethylbenzene; With tetraphenylphosphonium bromide; lithium bromide; In 1-methyl-pyrrolidin-2-one; toluene; for 1h; Reflux;

copper(l) cyanide; In toluene; at 160 ℃; for 3h; under 760.051 Torr; Concentration;

Reference yield: 89.7%

1-bromo-4-trifluoromethyl-2-nitrobenzene (349-03-1) + copper(I) cyanide (544-92-3) + potassium cyanide (151-50-8) → 2-nitro-4-trifluoromethyl-benzonitrile (778-94-9)

Guidance literature:

lithium bromide; In acetonitrile; at 110 ℃; for 18h; Product distribution / selectivity;

upstream raw materials:

sodium cyanide

4-trifluoromethyl-2-nitroaniline

3-trifluoromethylnitrobenzene

tetraethylammoniumcyanide

Downstream raw materials:

2-nitro-4-trifluoromethylbenzoic acid

2-nitroterephthalic acid

4-(trifluoromethyl)-2-nitrobenzaldehyde

[2-nitro-4-(trifluoromethyl)phenyl]-methylamine

Refernces

• 1、 Cai, Hu,Cao, Xihan,Fu, Zhengjiang,Guo, Shengmei,Wang, Shuiliang. "Conversions of aryl carboxylic acids into aryl nitriles using multiple types of Cu-mediated decarboxylative cyanation under aerobic conditions". supporting information. p. 8381 - 8385. Retrieved 2020/11/05.
• 2、 -. "Preparation method of 2-nitro-4-trifluoromethyl benzonitrile". Page/Page column 4-6. . Retrieved 2019/04/02.