structure of 2-(4-Fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-Fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

CAS No.: 1001200-60-7
M. Wt: 236.09000
M. Fa: C13H18BFO2
InChI Key: UNTVLIKQVDPHFS-UHFFFAOYSA-N
Appearance: Colorless liquid

Names and Identifiers of 1001200-60-7

CAS Number

1001200-60-7

EC Number

941-103-9

MDL Number

MFCD18729904

IUPAC Name

2-(4-fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

InChI

InChI=1S/C13H18BFO2/c1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14/h6-8H,1-5H3

InChIKey

UNTVLIKQVDPHFS-UHFFFAOYSA-N

Canonical SMILES

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

UNSPSC Code

12352100

Physical and chemical properties of 1001200-60-7

Boiling Point

303.4±35.0℃(Predicted)

Density

1.04g/ml

Exact Mass

236.13800

LogP

2.43330

Molecular Formula

C13H18BFO2

Molecular Weight

236.09000

PSA

18.46000

Storage condition

2-8°C

Safety Information of 1001200-60-7

Pictograms

Signal Word

 Warning

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

Applications of 1001200-60-7

The compound has several applications across various fields:

  • Organic Synthesis: It serves as a crucial intermediate in the synthesis of complex organic molecules through cross-coupling reactions.
  • Material Science: Its unique properties may be harnessed in developing new materials with specific functionalities.
  • Pharmaceuticals: Potential applications in drug discovery and development due to its biological activity profile.

Interaction Studies of 1001200-60-7

To understand how 2-(4-Fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane interacts with biomolecules or surfaces, various analytical techniques can be employed:

  • Nuclear Magnetic Resonance (NMR) Spectroscopy: Useful for determining molecular conformations and interactions.
  • Mass Spectrometry (MS): Provides information on molecular weight and structure.
  • Fourier Transform Infrared (FTIR) Spectroscopy: Helps identify functional groups and bonding patterns within the molecule.

Computational modeling tools such as Density Functional Theory (DFT) simulations can also predict interaction energies with potential binding partners.

Biological Activity of 1001200-60-7

While specific data on the biological activities of 2-(4-Fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is limited, organoboron compounds are known for their potential therapeutic effects. Some derivatives have shown anti-inflammatory properties and may also play roles in cancer treatment by modulating cellular signaling pathways. Further studies are necessary to elucidate the precise biological mechanisms and potential applications of this specific compound.

Physical sample testing spectrum (NMR) of 1001200-60-7

Physical sample testing spectrum (NMR) of 1001200-60-7