structure of 2-(2-Cyanopropan-2-yl)benzonitrile

2-(2-Cyanopropan-2-yl)benzonitrile

CAS No.: 99911-10-1
M. Wt: 170.2105
M. Fa: C11H10N2
InChI Key: WGHVHAMMEOJGMS-UHFFFAOYSA-N
Appearance: Pale-orange Solid

Names and Identifiers of 2-(2-Cyanopropan-2-yl)benzonitrile

CAS Number

99911-10-1

MDL Number

MFCD19695420

IUPAC Name

2-(2-cyanopropan-2-yl)benzonitrile

InChI

InChI=1S/C11H10N2/c1-11(2,8-13)10-6-4-3-5-9(10)7-12/h3-6H,1-2H3

InChIKey

WGHVHAMMEOJGMS-UHFFFAOYSA-N

Canonical SMILES

CC(C)(C#N)C1=CC=CC=C1C#N

UNSPSC Code

12352100

Physical and chemical properties of 2-(2-Cyanopropan-2-yl)benzonitrile

Boiling Point

323.3±17.0 °C at 760 mmHg

Density

1.1±0.1 g/cm3

Exact Mass

170.084396

Flash Point

151.8±14.8 °C

H Bond Acceptors

2

H Bond Donors

0

Index of Refraction

1.535

LogP

1.58

Molecular Formula

C11H10N2

Molecular Weight

170.2105

Vapour Pressure

0.0±0.7 mmHg at 25°C

Safety Information of 2-(2-Cyanopropan-2-yl)benzonitrile

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 2-(2-Cyanopropan-2-yl)benzonitrile

2-(2-Cyanopropan-2-yl)benzonitrile has several potential applications:

  • Pharmaceutical Intermediates: Its unique structure allows it to serve as a precursor in drug development.
  • Material Science: The compound may be utilized in the synthesis of polymers or other materials due to its chemical stability and reactivity.
  • Research Chemicals: It is often used in laboratory settings for various

Interaction Studies of 2-(2-Cyanopropan-2-yl)benzonitrile

Interaction studies involving 2-(2-Cyanopropan-2-yl)benzonitrile typically focus on its reactivity with other chemical species:

  • Complex Formation: The compound may form complexes with metals or other ligands, which can alter its properties and enhance its utility in catalysis.
  • Biological Interactions: Investigating how this compound interacts with biological targets could provide insights into its potential therapeutic applications.

Such studies are crucial for understanding the full scope of its utility.

Biological Activity of 2-(2-Cyanopropan-2-yl)benzonitrile

Research on the biological activity of 2-(2-Cyanopropan-2-yl)benzonitrile is limited, but compounds with similar structures often exhibit significant pharmacological properties. Potential activities may include:

  • Antimicrobial Properties: Compounds containing cyano groups have been studied for their antimicrobial effects.
  • Antitumor Activity: Some derivatives of benzonitrile are known to possess anticancer activity, suggesting that 2-(2-Cyanopropan-2-yl)benzonitrile may also have potential in this area.

Further studies are necessary to elucidate its specific biological effects.

Physical sample testing spectrum (NMR) of 2-(2-Cyanopropan-2-yl)benzonitrile

Physical sample testing spectrum (NMR) of 2-(2-Cyanopropan-2-yl)benzonitrile

Retrosynthesis analysis of 2-(2-Cyanopropan-2-yl)benzonitrile

  • Route#1

    Cas:3759-28-2
    Cas:99911-10-1