4-Methyl-3-nitrobenzonitrile

Basic Information

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CAS Number

939-79-7

Molecular Formula

C8H6N2O2

Molecular Weight

162.15 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Physical State

Pale-yellow to Yellow-brown Solid

Melting Point

105.0 to 109.0 deg-C

Boiling Point

171°C/12mmHg

Density

1.2600

Flash Point

171°C/12mm

SMILES

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CC1=C(C=C(C=C1)C#N)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3

InChIKey

KOFBNBCOGKLUOM-UHFFFAOYSA-N

LogP

2.29808

Complexity

225

Safety Information

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GHS Hazard Pictograms

H315

H319

H335

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

3-Nitro-4-methylbenzonitrile
4-Methyl-3-nitrobenzonitrile
2-Nitro-p-toluonitri
2-Nitro-p-toluonitrile
3-nitro-P-tolunitrile
1-methyl-4-cyano-2-nitrobenzene
2-nitro-4-cyanotoluene
4-Cyano-2-nitrotoluene
4-methyl-3-nitrobenzenecarbonitrile
5-Cyano-2-methylnitrobenzene
Benzonitrile,4-methyl-3-nitro
MagnesiuM chloride
Benzonitrile, 4-methyl-3-nitro-
4-Methyl-3-nitro-benzonitrile
KOFBNBCOGKLUOM-UHFFFAOYSA-N
PubChem4817
3-Nitro-4-methylbenzonitril
KSC490M7N
4-methyl-3-nitro benzonitrile
3-nitro-4-methyl benzonitrile
BEN166
4-Methyl-3-nitrobenzonitrile (ACI)
p-Tolunitrile, 3-nitro- (7CI)
3-Nitro-4-tolunitrile
3-Nitro-p-tolunitrile
2-NITRO-P-TOLUONITRILE
PS-5268
3-nitro-4-methylbenzonitrile
DTXSID70343370
939-79-7
M1946

MDL Number

MFCD00031482

Customs Code

2926909090

FAQ

What are the physical and chemical properties of 4-Methyl-3-nitrobenzonitrile (CAS: 939-79-7)?

4-Methyl-3-nitrobenzonitrile is a white or light yellow crystalline solid with a molecular weight of approximately 194.14 g/mol. It is slightly soluble in water but soluble in organic solvents like ethanol and acetone. Chemically, it is relatively stable but can undergo nitration and reduction reactions. It has a melting point of around 65-66°C and a boiling point of approximately 260-268°C.

How is 4-Methyl-3-nitrobenzonitrile (CAS: 939-79-7) typically synthesized?

4-Methyl-3-nitrobenzonitrile can be synthesized through the nitrilation of 4-methyl-3-nitrobenzoic acid or its derivatives. Common methods include the use of nitric acid in the presence of concentrated sulfuric acid as a catalyst, followed by hydrolysis of the imide intermediate. The reaction is typically carried out at elevated temperatures, and the yield can range from 70-85% depending on the reaction conditions.

What industries use 4-Methyl-3-nitrobenzonitrile (CAS: 939-79-7)?

4-Methyl-3-nitrobenzonitrile finds applications in various industries. It is used in the synthesis of dyes and pigments, as an intermediate in the production of pharmaceuticals, and in the development of sensors and electronic materials. Additionally, it is utilized in the manufacturing of certain polymers and as a reagent in analytical chemistry.

What precautions should be taken when handling 4-Methyl-3-nitrobenzonitrile (CAS: 939-79-7)?

When handling 4-Methyl-3-nitrobenzonitrile, it is essential to follow safety guidelines. It should be stored in a cool, dry place away from sources of ignition and incompatible materials. Use appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work in a well-ventilated area or fume hood to minimize inhalation risks. In case of spill, immediately clean up using appropriate absorbent materials and dispose of according to local regulations. Always consult the Material Safety Data Sheet (MSDS/SDS) for specific safety information.