structure of 2-[(Propan-2-yloxy)methyl]benzonitrile

2-[(Propan-2-yloxy)methyl]benzonitrile

CAS No.: 1000931-90-7
M. Wt: 175.23
M. Fa: C11H13NO
InChI Key: PSOOOXPWTCVNIT-UHFFFAOYSA-N

Names and Identifiers of 2-[(Propan-2-yloxy)methyl]benzonitrile

CAS Number

1000931-90-7

MDL Number

MFCD09863327

IUPAC Name

2-(propan-2-yloxymethyl)benzonitrile

InChI

InChI=1S/C11H13NO/c1-9(2)13-8-11-6-4-3-5-10(11)7-12/h3-6,9H,8H2,1-2H3

InChIKey

PSOOOXPWTCVNIT-UHFFFAOYSA-N

Canonical SMILES

CC(C)OCC1=CC=CC=C1C#N

UNSPSC Code

12352100

Physical and chemical properties of 2-[(Propan-2-yloxy)methyl]benzonitrile

Boiling Point

252.8±15.0 °C(Predicted)

Density

1.01±0.1 g/cm3(Predicted)

H Bond Acceptors

2

H Bond Donors

0

LogP

2.47850172

Molecular Formula

C11H13NO

Molecular Weight

175.23

Safety Information of 2-[(Propan-2-yloxy)methyl]benzonitrile

Pictograms

Signal Word

 Warning

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

Applications of 2-[(Propan-2-yloxy)methyl]benzonitrile

The applications of 2-[(Propan-2-yloxy)methyl]benzonitrile are diverse:

  • Pharmaceuticals: It may serve as a precursor or intermediate in the synthesis of pharmaceutical compounds due to its biological activity.
  • Material Science: The compound could be utilized in creating polymers or other materials that require specific functional groups for enhanced properties.
  • Chemical Research: Its unique structure makes it valuable for studies in reaction mechanisms and synthetic methodologies.

Interaction Studies of 2-[(Propan-2-yloxy)methyl]benzonitrile

Interaction studies involving 2-[(Propan-2-yloxy)methyl]benzonitrile focus on its binding affinity to various biological targets. Molecular docking simulations have suggested that it may interact with proteins involved in disease processes, indicating its potential as a lead compound in drug discovery. These studies help elucidate its mechanism of action and guide further development.

Biological Activity of 2-[(Propan-2-yloxy)methyl]benzonitrile

Research into the biological activity of 2-[(Propan-2-yloxy)methyl]benzonitrile indicates potential antimicrobial properties. Molecular docking studies suggest that it may interact effectively with biological targets, making it a candidate for further investigation in drug development. Its structure allows for interactions with various enzymes and receptors, indicating possible therapeutic applications.