2-(2-Nitro-4-(trifluoromethyl)phenyl)acetonitrile

Base Information

• Chemical Name: 2-(2-Nitro-4-(trifluoromethyl)phenyl)acetonitrile
• CAS No.: 13544-06-4
• Molecular Formula: C9H5F3N2O2
• Molecular Weight: 230.146
• Hs Code.: 2926909090
• European Community (EC) Number: 671-903-0
• DSSTox Substance ID: DTXSID30379695
• Nikkaji Number: J807.643J
• Wikidata: Q82169618
• Mol file: 13544-06-4.mol

Synonyms:13544-06-4;2-(2-Nitro-4-(trifluoromethyl)phenyl)acetonitrile;2-Nitro-4-(trifluoromethyl)phenylacetonitrile;2-[2-nitro-4-(trifluoromethyl)phenyl]acetonitrile;Benzeneacetonitrile, 2-nitro-4-(trifluoromethyl)-;SCHEMBL1265288;DTXSID30379695;CL9413;MFCD00045621;AKOS009157446;DS-16155;CS-0041842;FT-0613164;(2-nitro-4-trifluoromethylphenyl) acetonitrile;2-Nitro-4-(trifluoromethyl)benzeneacetonitrile;[2-nitro-4-(trifluoromethyl)phenyl]acetonitrile;EN300-1937977;A806932

Chemical Property of 2-(2-Nitro-4-(trifluoromethyl)phenyl)acetonitrile

Chemical Property:

• Melting Point: 36 °C
• Boiling Point: 288.1 °C at 760 mmHg
• Flash Point: 128 °C
• PSA: 69.61000
• Density: 1.429 g/cm³
• LogP: 3.20288
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 230.03031189
• Heavy Atom Count: 16
• Complexity: 315

Purity/Quality:

98%min ^*data from raw suppliers

2-Nitro-4-(trifluoromethyl)phenylacetonitrile 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 20/21/22-36/37/38
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])CC#N

Technology Process of 2-(2-Nitro-4-(trifluoromethyl)phenyl)acetonitrile

There total 8 articles about 2-(2-Nitro-4-(trifluoromethyl)phenyl)acetonitrile 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%

Ethyl 2-cyano-2-(2-nitro-4-(trifluoromethyl)phenyl)acetate (13544-04-2) → [2-nitro-4-(trifluoromethyl)phenyl]acetonitrile (13544-06-4)

Guidance literature:

With sulfuric acid; In acetic acid; Heating;

DOI:10.1055/s-2001-10784

Reference yield:

(2-Nitro-4-trifluoromethyl-phenyl)-acetonitrile; compound with morpholine → morpholine (110-91-8,99108-56-2) + [2-nitro-4-(trifluoromethyl)phenyl]acetonitrile (13544-06-4)

Guidance literature:

In water; dimethyl sulfoxide; at 20 ℃; Rate constant; var. DMSO/H₂O ratios;

DOI:10.1021/ja961837q

Reference yield:

(2-Nitro-4-trifluoromethyl-phenyl)-acetonitrile; compound with piperidine → piperidine (110-89-4) + [2-nitro-4-(trifluoromethyl)phenyl]acetonitrile (13544-06-4)

Guidance literature:

In water; dimethyl sulfoxide; at 20 ℃; Rate constant; var. DMSO/H₂O ratios;

DOI:10.1021/ja961837q

upstream raw materials:

Ethyl 2-cyano-2-(2-nitro-4-(trifluoromethyl)phenyl)acetate

S-(Dimethylthiocarbamoyl)thioglycolonitrile

3-trifluoromethylnitrobenzene

phenoxyacetonitrile

Downstream raw materials:

6-(trifluoromethyl)-1H-indole

methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidoate hydrochloride

5-([2-nitro-4-(trifluoromethyl)phenyl]methyl)-1H-tetrazole

2-methyl-2-(2-nitro-4-trifluoromethyl-phenyl)-propionitrile

Refernces

• 1、 Belley,Scheigetz,Dubé,Dolman. "Synthesis of N-aminoindole ureas from ethyl 1-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate". . p. 222 - 225. Retrieved 2007/10/03.
• 2、 Makosza, Mieczyslaw,Wenaell, Maria,Golinski, Miroslaw,Kinowski, Andrzej. "Specific ortho-Cyanomethylation of Nitroarenes via the Vicarious Nucleophilic Substitution of Hydrogen". . p. 427 - 432. Retrieved 2007/10/02.