structure of 2,6-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2,6-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

CAS No.: 1003298-73-4
M. Wt: 265.064
M. Fa: C13H14BF2NO2
InChI Key: XYMVJTWEERDWFY-UHFFFAOYSA-N
Appearance: Brown Solid

Names and Identifiers of 1003298-73-4

CAS Number

1003298-73-4

MDL Number

MFCD22419275

IUPAC Name

2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

InChI

InChI=1S/C13H14BF2NO2/c1-12(2)13(3,4)19-14(18-12)8-5-10(15)9(7-17)11(16)6-8/h5-6H,1-4H3

InChIKey

XYMVJTWEERDWFY-UHFFFAOYSA-N

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)F)C#N)F

UNSPSC Code

12352100

Physical and chemical properties of 1003298-73-4

Boiling Point

342.2±42.0 °C at 760 mmHg

Density

1.2±0.1 g/cm3

Exact Mass

265.108551

Flash Point

160.8±27.9 °C

Index of Refraction

1.485

LogP

2.13568

Molecular Formula

C13H14BF2NO2

Molecular Weight

265.064

PSA

42.25000

Storage condition

under inert gas (nitrogen or Argon) at 2-8°C

Vapour Pressure

0.0±0.7 mmHg at 25°C

Safety Information of 1003298-73-4

Pictograms

Signal Word

 Warning

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

Applications of 1003298-73-4

The compound has several applications in various fields:

  • Organic Synthesis: Its role as a boron reagent makes it crucial for synthesizing complex organic molecules.
  • Material Science: It may be used in developing new materials with specific electronic or optical properties.
  • Pharmaceutical Research: Due to its potential biological activity, it could be explored for drug development.

Interaction Studies of 1003298-73-4

Interaction studies involving 2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile are important for understanding its reactivity and potential applications. Key areas include:

  • Reactivity with Nucleophiles: Investigating how this compound interacts with various nucleophiles can provide insights into its utility in synthetic chemistry.
  • Biological Interactions: Understanding how it interacts with biological molecules could reveal potential therapeutic applications.

Biological Activity of 1003298-73-4

While specific biological activity data on 2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is limited, compounds containing dioxaborolane moieties are often explored for their potential in medicinal chemistry. They may exhibit properties such as:

  • Anticancer Activity: Some related compounds have shown promise in inhibiting cancer cell growth.
  • Antimicrobial Properties: The structural characteristics may contribute to activity against various pathogens.

Further studies are necessary to elucidate its specific biological effects.

Physical sample testing spectrum (NMR) of 1003298-73-4

Physical sample testing spectrum (NMR) of 1003298-73-4

Retrosynthesis analysis of 1003298-73-4

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