structure of 4,5-Difluoro-2-methylbenzonitrile

4,5-Difluoro-2-methylbenzonitrile

CAS No.: 1003708-82-4
M. Wt: 153.129
M. Fa: C8H5F2N
InChI Key: NEUWJWYFYDQUMY-UHFFFAOYSA-N
Appearance: White to off-white Solid

Names and Identifiers of 4,5-Difluoro-2-methylbenzonitrile

CAS Number

1003708-82-4

MDL Number

MFCD09996935

IUPAC Name

4,5-difluoro-2-methylbenzonitrile

InChI

InChI=1S/C8H5F2N/c1-5-2-7(9)8(10)3-6(5)4-11/h2-3H,1H3

InChIKey

NEUWJWYFYDQUMY-UHFFFAOYSA-N

Canonical SMILES

CC1=CC(=C(C=C1C#N)F)F

UNSPSC Code

12352100

Physical and chemical properties of 4,5-Difluoro-2-methylbenzonitrile

Boiling Point

214.3±35.0 °C at 760 mmHg

Density

1.2±0.1 g/cm3

Exact Mass

153.039001

Flash Point

83.4±25.9 °C

Index of Refraction

1.487

LogP

1.88

Molecular Formula

C8H5F2N

Molecular Weight

153.129

PSA

23.79000

Storage condition

Sealed in dry,Room Temperature

Vapour Pressure

0.2±0.4 mmHg at 25°C

Safety Information of 4,5-Difluoro-2-methylbenzonitrile

Pictograms

Signal Word

 Warning

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

Applications of 4,5-Difluoro-2-methylbenzonitrile

4,5-Difluoro-2-methylbenzonitrile finds applications in several domains:

  • Pharmaceuticals: As an intermediate in the synthesis of active pharmaceutical ingredients (APIs) like trelagliptin.
  • Materials Science: Utilized as a building block in the development of thermally activated delayed fluorescence (TADF) emitters for organic light-emitting diodes (OLEDs) due to its favorable optoelectronic properties.
  • Chemical Research: Employed in synthetic organic chemistry as a versatile reagent for creating complex molecules.

Interaction Studies of 4,5-Difluoro-2-methylbenzonitrile

Interaction studies involving 4,5-difluoro-2-methylbenzonitrile have shown that it can act as a substrate for various enzymes and receptors. Its structural features allow it to interact effectively with biological macromolecules, which is crucial for drug design and development. Studies indicate that its derivatives may inhibit specific cytochrome P450 enzymes, influencing drug metabolism and pharmacokinetics.

Biological Activity of 4,5-Difluoro-2-methylbenzonitrile

Research indicates that 4,5-difluoro-2-methylbenzonitrile and its derivatives exhibit significant biological activity. For instance, its analogs have been explored for their potential as anti-diabetic agents. The compound serves as an intermediate in the synthesis of trelagliptin succinate, a medication used in managing type II diabetes mellitus. Its structural characteristics may contribute to favorable interactions with biological targets.

Physical sample testing spectrum (NMR) of 4,5-Difluoro-2-methylbenzonitrile

Physical sample testing spectrum (NMR) of 4,5-Difluoro-2-methylbenzonitrile