structure of 3-Bromo-4-chloro-5-fluorotoluene

3-Bromo-4-chloro-5-fluorotoluene

CAS No.: 1000576-14-6
M. Wt: 223.470
M. Fa: C7H5BrClF
InChI Key: HWUYWBXBSNBFGY-UHFFFAOYSA-N
Appearance: Low Melting Solid

Names and Identifiers of 3-Bromo-4-chloro-5-fluorotoluene

CAS Number

1000576-14-6

MDL Number

MFCD09800759

IUPAC Name

1-bromo-2-chloro-3-fluoro-5-methylbenzene

InChI

InChI=1S/C7H5BrClF/c1-4-2-5(8)7(9)6(10)3-4/h2-3H,1H3

InChIKey

HWUYWBXBSNBFGY-UHFFFAOYSA-N

Canonical SMILES

CC1=CC(=C(C(=C1)Br)Cl)F

UNSPSC Code

12352100

Physical and chemical properties of 3-Bromo-4-chloro-5-fluorotoluene

Boiling Point

232.4±35.0 °C at 760 mmHg

Density

1.6±0.1 g/cm3

Exact Mass

221.924713

Flash Point

94.3±25.9 °C

Index of Refraction

1.545

LogP

4.11

Molecular Formula

C7H5BrClF

Molecular Weight

223.470

Vapour Pressure

0.1±0.4 mmHg at 25°C

Safety Information of 3-Bromo-4-chloro-5-fluorotoluene

Pictograms

Signal Word

 Warning

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

Applications of 3-Bromo-4-chloro-5-fluorotoluene

3-Bromo-4-chloro-5-fluorotoluene has several applications:

  • Pharmaceuticals: Its unique structure makes it a valuable intermediate in the synthesis of pharmaceutical compounds.
  • Material Science: The compound can be used in the development of new materials with specific electronic or optical properties due to its halogen substitutions.
  • Chemical Research: It serves as a reagent in various organic synthesis processes, particularly in creating complex molecular architectures.

Interaction Studies of 3-Bromo-4-chloro-5-fluorotoluene

Research into the interactions of 3-Bromo-4-chloro-5-fluorotoluene with biological systems indicates that it may interact with various enzymes and receptors due to its ability to modulate metabolic pathways. Studies focusing on its role as a cytochrome P450 inhibitor highlight its potential impact on drug metabolism and efficacy. Further investigation into its interactions with other biomolecules could provide insights into its pharmacological properties.

Biological Activity of 3-Bromo-4-chloro-5-fluorotoluene

Studies indicate that 3-Bromo-4-chloro-5-fluorotoluene exhibits biological activity relevant to medicinal chemistry. It has been identified as a potential inhibitor of certain cytochrome P450 enzymes, particularly CYP1A2, which is involved in drug metabolism. This inhibition could suggest applications in drug design, particularly for compounds that require modulation of metabolic pathways.