2-[5-Methoxy-2-nitro-4-(trifluoromethyl)phenyl]-acetonitrile

Base Information

• Chemical Name: 2-[5-Methoxy-2-nitro-4-(trifluoromethyl)phenyl]-acetonitrile
• CAS No.: 178896-77-0
• Molecular Formula: C10H7 F3 N2 O3
• Molecular Weight: 260.172
• Hs Code.: 2926909090
• European Community (EC) Number: 693-938-0
• DSSTox Substance ID: DTXSID70892358
• Wikidata: Q72517364
• Mol file: 178896-77-0.mol

Synonyms:178896-77-0;2-[5-Methoxy-2-nitro-4-(trifluoromethyl)phenyl]-acetonitrile;2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile;2-(5-Methoxy-2-nitro-4-(trifluoromethyl)phenyl)acetonitrile;methoxynitrotrifluoromethylphenylacetonitrile;SCHEMBL7078048;DTXSID70892358;MFCD11848554;AKOS005072250;DD-0057;CS-0131285;FT-0765731;A812401;J-506136;(5-Methoxy-2-nitro4-trifluoromethylphenyl)acetonitrile;(5-Methoxy-2-nitro-4-trifluoromethylphenyl)acetonitrile;Benzeneacetonitrile,5-methoxy-2-nitro-4-(trifluoromethyl)-;tert-Butyl(4-cyano-5-methoxypyridin-3-yl)-methylcarbamate;5-Methoxy-2-nitro-4-(trifluoromethyl)phenylacetonitrile, 97%;5-METHOXY-2-NITRO-4-(TRIFLUOROMETHYL)BENZENE ACETONITRILE

Chemical Property of 2-[5-Methoxy-2-nitro-4-(trifluoromethyl)phenyl]-acetonitrile

Chemical Property:

• Vapor Pressure: 0.000299mmHg at 25°C
• Melting Point: 102-106 °C
• Boiling Point: 321.4oC at 760 mmHg
• Flash Point: 148.2oC
• PSA: 78.84000
• Density: 1.243g/cm3
• LogP: 3.21148
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 260.04087658
• Heavy Atom Count: 18
• Complexity: 358

Purity/Quality:

98%min ^*data from raw suppliers

(5-Methoxy-2-nitro-4-trifluoromethyl-phenyl)acetonitrile ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C(=C1)CC#N)[N+](=O)[O-])C(F)(F)F

Technology Process of 2-[5-Methoxy-2-nitro-4-(trifluoromethyl)phenyl]-acetonitrile

There total 2 articles about 2-[5-Methoxy-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: 78.0%

1-methoxy-4-nitro-2-(trifluoromethyl)benzene (654-76-2) + (4-chlorophenoxy)acetonitrile (3598-13-8) → 2-(5-methoxy-2-nitro-4-(trifluoromethyl)-phenyl)acetonitrile (178896-77-0)

Guidance literature:

With potassium tert-butylate; In N,N-dimethyl-formamide; at -10 ℃; for 1h;

DOI:10.1021/jm970741j

Reference yield:

4-chloro-3-(trifluoromethyl)nitrobenzene (777-37-7) → 2-(5-methoxy-2-nitro-4-(trifluoromethyl)-phenyl)acetonitrile (178896-77-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / methanol / 3 h / Heating

2: 78 percent / t-BuOK / dimethylformamide / 1 h / -10 °C

With potassium tert-butylate; In methanol; N,N-dimethyl-formamide;

DOI:10.1021/jm970741j

Reference yield: 96.0%

2-(5-methoxy-2-nitro-4-(trifluoromethyl)-phenyl)acetonitrile (178896-77-0) → 5-methoxy-6-(trifluoromethyl)-1H-indole (178896-78-1)

Guidance literature:

With hydrogen; acetic acid; palladium on activated charcoal; In ethanol; water; for 0.5h; under 2585.7 Torr; Ambient temperature;

DOI:10.1021/jm970741j

upstream raw materials:

1-methoxy-4-nitro-2-(trifluoromethyl)benzene

(4-chlorophenoxy)acetonitrile

4-chloro-3-(trifluoromethyl)nitrobenzene

Downstream raw materials:

5-methoxy-6-(trifluoromethyl)-1H-indole

5-methoxy-6-(trifluoromethyl)indoline

Refernces

• 1、 -. "SUBSTITUTED INDOLINE DERIVATIVES AS DENGUE VIRAL REPLICATION INHIBITORS". Page/Page column 18; 20. . Retrieved 2018/10/25.
• 2、 -. "SUBSTITUTED INDOLINE DERIVATIVES AS DENGUE VIRAL REPLICATION INHIBITORS". Page/Page column 26. . Retrieved 2017/10/31.