2-Methyl-6-nitrobenzonitrile

Base Information

• Chemical Name: 2-Methyl-6-nitrobenzonitrile
• CAS No.: 1885-76-3
• Molecular Formula: C8H6N2O2
• Molecular Weight: 162.148
• Hs Code.: 2926909090
• European Community (EC) Number: 217-553-0
• UNII: GT87Y8H8FY
• DSSTox Substance ID: DTXSID90172205
• Nikkaji Number: J199.708D
• Wikidata: Q83042324
• Mol file: 1885-76-3.mol

Synonyms:2-Methyl-6-nitrobenzonitrile;1885-76-3;6-Nitro-2-toluonitrile;Benzonitrile, 2-methyl-6-nitro-;6-Nitro-o-tolunitrile;GT87Y8H8FY;2-Methyl-6-nitro-benzonitrile;EINECS 217-553-0;2-cyano-3-nitrotoluene;UNII-GT87Y8H8FY;2-Cyano-3-methylnitrobenzene;SCHEMBL700631;BOTPDHNZLRJZOO-UHFFFAOYSA-;DTXSID90172205;2-Methyl-6-nitrobenzonitrile, 98%;MFCD00007266;AKOS006222742;AS-60567;CS-0199013;FT-0633895;M0867;AE-562/43459835;W-107753

Chemical Property of 2-Methyl-6-nitrobenzonitrile

Chemical Property:

• Vapor Pressure: 0.000219mmHg at 25°C
• Melting Point: 108-110 °C
• Refractive Index: 1.568
• Boiling Point: 326.2 °C at 760 mmHg
• Flash Point: 151.1 °C
• PSA: 69.61000
• Density: 1.26 g/cm³
• LogP: 2.29808
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 162.042927438
• Heavy Atom Count: 12
• Complexity: 225

Purity/Quality:

97% ^*data from raw suppliers

2-Methyl-6-nitrobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)[N+](=O)[O-])C#N
• Uses: 2-Methyl-6-nitrobenzonitrile was used in the synthesis of 5-arylthiomethyl-2,4-diaminoquinazolines. It was also used as starting reagent in the microwave assisted synthesis of 8-amino-2-methyl-3,4-dihydroisoquinolin-1-one.

Technology Process of 2-Methyl-6-nitrobenzonitrile

There total 12 articles about 2-Methyl-6-nitrobenzonitrile 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%

dicyanozinc (557-21-1) + 2-chloro-3-nitrotoluene (3970-40-9) → 2-cyano-3-nitrotoluene (1885-76-3)

Guidance literature:

bis(tri-t-butylphosphine)palladium⁽⁰⁾; zinc; In N,N-dimethyl acetamide; at 95 ℃; for 4h;

DOI:10.1021/ol070372d

Reference yield: 72.0%

6-methyl-2-nitrobenzenediazonium chloride → 2-cyano-3-nitrotoluene (1885-76-3)

Guidance literature:

With potassium cyanide; copper(l) chloride; In water; at 0 ℃; for 1.5h;

6-methyl-2-nitrobenzenediazonium chloride; In ethyl acetate; at 0 - 5 ℃; for 12.5h; Ice bath;

Reference yield: 72.0%

copper(I) chloride (7758-89-6) + 2-Methyl-6-nitroaniline (570-24-1) → 2-cyano-3-nitrotoluene (1885-76-3)

Guidance literature:

With hydrogenchloride; sodium nitrite; In sodium hydrogencarbonate; ethyl acetate; toluene;

upstream raw materials:

2-Methyl-6-nitroaniline

potassium cyanide

copper(I) cyanide

dicyanozinc

Downstream raw materials:

6-(bromomethyl)-2-nitrobenzenecarbonitrile

ethyl 3-amino-4-methyl-1-benzo[b]thiophene-2-carboxylate

3-(4,5-dihydroisoxazol-3-yl)-4-methylsulfonyl-2-methylbenzoic acid

3-(3-bromo-2-methyl-6-(methylsulfonyl)phenyl)-4,5-dihydroisoxazole