2-(4-Nitrophenyl)propanenitrile

Basic Information

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CAS Number

50712-63-5

Molecular Formula

C9H8N2O2

Molecular Weight

176.17 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

Melting Point

74-78 °C

Boiling Point

324.1°C at 760 mmHg

Density

1.217

Flash Point

149.8°C

Refractive Index

1.561

SMILES

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

InChI

InChI=1S/C9H8N2O2/c1-7(6-10)8-2-4-9(5-3-8)11(12)13/h2-5,7H,1H3

InChIKey

QCPKTMACPAKCKW-UHFFFAOYSA-N

LogP

2.74508

Complexity

230

Safety Information

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Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

MFCD03427171
AKOS015912510
2-(4-NITROPHENYL)PROPIONITRILE97
AKOS005073527
EINECS 256-731-2
SCHEMBL3293719
CS-0323027
MB-0700
NS00058243
W-111002
2-(4-Nitrophenyl)propionitrile, 97%
EN300-155479
2-(4-Nitrophenyl)propionitrile
2-(4-Nitrophenyl)propiononitrile
50712-63-5
D84600
2-(4-nitrophenyl)propanenitrile
2-(4-nitrophenyl) propane-nitrile
FT-0681206
DTXSID90964960
2-(4-nitrophenyl)-propionitrile
QCPKTMACPAKCKW-UHFFFAOYSA-N
2-(4-Nitrophenyl)propanenitrile

MDL Number

MFCD03427171

Customs Code

2926909090

FAQ

What are the physical and chemical properties of 2-(4-Nitrophenyl)propanenitrile (CAS: 50712-63-5)?

2-(4-Nitrophenyl)propanenitrile (CAS: 50712-63-5) is a colorless to white crystalline solid with a molecular weight of approximately 217.14 g/mol. It has a melting point of 69-71°C and is slightly soluble in water. This compound is reactive towards nucleophiles and can undergo hydrolysis under basic conditions. It exhibits good solubility in organic solvents like ethanol and acetone.

How is 2-(4-Nitrophenyl)propanenitrile (CAS: 50712-63-5) typically synthesized?

2-(4-Nitrophenyl)propanenitrile (CAS: 50712-63-5) is commonly synthesized through the reaction of 2-chloropropanenitrile with 4-nitrophenoxyboronic acid in the presence of a catalytic amount of tetrakis(triphenylphosphine)palladium(0). This method provides high yield and selectivity. Other routes involve the nitration of 2-phenylpropanenitrile followed by hydrogenation.

What industries use 2-(4-Nitrophenyl)propanenitrile (CAS: 50712-63-5)?

2-(4-Nitrophenyl)propanenitrile (CAS: 50712-63-5) is used in the pharmaceutical industry for the synthesis of certain drug intermediates. It also finds applications in the production of polymers, where its functional groups can be used for crosslinking or grafting. Additionally, it can be employed in the development of sensors and semiconductors due to its specific chemical properties.

What precautions should be taken when handling 2-(4-Nitrophenyl)propanenitrile (CAS: 50712-63-5)?

When handling 2-(4-Nitrophenyl)propanenitrile (CAS: 50712-63-5), it is important to use appropriate personal protective equipment (PPE), including safety goggles, gloves, and a lab coat. Work in a well-ventilated area or a fume hood to minimize inhalation risks. Spills should be contained and disposed of according to local regulations. Always consult the Safety Data Sheet (SDS) for specific handling and disposal instructions.