4-Nitro-2-(trifluoromethyl)benzonitrile

Base Information

• Chemical Name: 4-Nitro-2-(trifluoromethyl)benzonitrile
• CAS No.: 320-47-8
• Molecular Formula: C8H3F3N2O2
• Molecular Weight: 216.119
• Hs Code.: 29269090
• European Community (EC) Number: 623-803-3
• UNII: WZK23R6C2V
• DSSTox Substance ID: DTXSID50379692
• Nikkaji Number: J2.597.574J
• Wikidata: Q72512145
• Mol file: 320-47-8.mol

Synonyms:4-Nitro-2-(trifluoromethyl)benzonitrile;320-47-8;2-Cyano-5-nitrobenzotrifluoride;Benzonitrile, 4-nitro-2-(trifluoromethyl)-;2-(trifluoromethyl)-4-nitrobenzonitrile;WZK23R6C2V;2-trifluoromethyl-4-nitrobenzonitrile;UNII-WZK23R6C2V;SCHEMBL2853583;DTXSID50379692;CK2123;MFCD01075729;AKOS005063586;AKOS015890087;AC-4102;AM61899;CS-W014863;1-Trifluoromethyl-2-cyano-5-nitrobenzole;AS-19064;FT-0619185;4-Nitro-2-(trifluoromethyl)benzonitrile, 97%;A20982;J-018615;4-Nitro-2-(Trifluoromethyl)Ben

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

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.00132mmHg at 25°C
• Melting Point: 49-53 °C(lit.)
• Refractive Index: 1.498
• Boiling Point: 297.7 °C at 760 mmHg
• Flash Point: 133.9 °C
• PSA: 69.61000
• Density: 1.49 g/cm³
• LogP: 3.00848
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.4
• 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:

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

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 6 articles about 4-Nitro-2-(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: 75.0%

2-bromo-5-nitro-benzotrifluoride (367-67-9) + copper(I) cyanide (544-92-3) → 4-nitro-2-trifluoromethylbenzonitrile (320-47-8)

Guidance literature:

In N,N-dimethyl-formamide; at 160 ℃; for 18h;

DOI:10.1002/anie.200600847

Reference yield: 18.0%

4-nitro-2-trifluoromethyl-aniline (121-01-7) + potassium cyanide (151-50-8) → 4-nitro-2-trifluoromethylbenzonitrile (320-47-8)

Guidance literature:

4-nitro-2-trifluoromethyl-aniline; With sulfuric acid; In water;

With sodium nitrite; In water; at 0 ℃; for 0.333333h;

potassium cyanide; With sodium carbonate; copper(II) sulfate; more than 3 stages;

Reference yield:

potassium tetracyanonickelate (K2 NiCN4) + 4-nitro-2-trifluoromethyl-aniline (121-01-7) → 4-nitro-2-trifluoromethylbenzonitrile (320-47-8)

Guidance literature:

With hydrogenchloride; sodium nitrite; In water; sodium hydrogencarbonate; acetic acid;

upstream raw materials:

2-bromo-5-nitro-benzotrifluoride

copper(I) cyanide

4-nitro-2-trifluoromethyl-aniline

potassium cyanide

Downstream raw materials:

4-dodecyloxy-2-trifluoromethylbenzonitrile

C₁₄H₇ClF₃NO

1-(4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl)ethan-1-one

4-amino-2-trifluoromethylbenzonitrile

Refernces

• 1、 -. "DIAMINE COMPOUND AND METHOD FOR PRODUCING SAME". Paragraph 0160-0162; 0166. . Retrieved 2019/10/12.
• 2、 -. "2,3-quinoxalinediones for use as neuroleptics". . . Retrieved 2008/06/13.