structure of 2-Bromo-4-fluoro-5-methylbenzoic acid

2-Bromo-4-fluoro-5-methylbenzoic acid

CAS No.: 1003709-39-4
M. Wt: 233.034
M. Fa: C8H6BrFO2
InChI Key: UVSGTNJGIMPLAM-UHFFFAOYSA-N
Appearance: White Solid

Names and Identifiers of 2-Bromo-4-fluoro-5-methylbenzoic acid

CAS Number

1003709-39-4

MDL Number

MFCD09263434

IUPAC Name

2-bromo-4-fluoro-5-methylbenzoic acid

InChI

InChI=1S/C8H6BrFO2/c1-4-2-5(8(11)12)6(9)3-7(4)10/h2-3H,1H3,(H,11,12)

InChIKey

UVSGTNJGIMPLAM-UHFFFAOYSA-N

Canonical SMILES

CC1=CC(=C(C=C1F)Br)C(=O)O

UNSPSC Code

12352100

Physical and chemical properties of 2-Bromo-4-fluoro-5-methylbenzoic acid

Acidity coefficient

2.86±0.10(Predicted)

Boiling Point

309.0±42.0 °C at 760 mmHg

Density

1.7±0.1 g/cm3

Exact Mass

231.953506

Flash Point

140.7±27.9 °C

Index of Refraction

1.573

LogP

2.77

Molecular Formula

C8H6BrFO2

Molecular Weight

233.034

PSA

37.30000

Storage condition

Sealed in dry,Room Temperature

Vapour Pressure

0.0±0.7 mmHg at 25°C

Safety Information of 2-Bromo-4-fluoro-5-methylbenzoic acid

Pictograms

Signal Word

 Warning

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

Applications of 2-Bromo-4-fluoro-5-methylbenzoic acid

2-Bromo-4-fluoro-5-methylbenzoic acid is utilized across various domains:

  • Chemistry: It serves as an intermediate in synthesizing fluorinated and halogenated organic compounds.
  • Biology: The compound is pivotal in developing biologically active molecules for therapeutic applications.
  • Industry: It finds use in producing pesticides and other industrial chemicals.

Biological Activity of 2-Bromo-4-fluoro-5-methylbenzoic acid

Research indicates that 2-Bromo-4-fluoro-5-methylbenzoic acid interacts with various biological targets, influencing cellular processes. Its mode of action involves free radical bromination, nucleophilic substitution, and oxidation mechanisms. The compound has been explored for its potential in synthesizing biologically active molecules, including anticancer and antibacterial agents.

Pharmacokinetics

The pharmacokinetics of this compound is influenced by its chemical structure, affecting its solubility, stability, and reactivity in biological systems.

Physical sample testing spectrum (NMR) of 2-Bromo-4-fluoro-5-methylbenzoic acid

Physical sample testing spectrum (NMR) of 2-Bromo-4-fluoro-5-methylbenzoic acid

Retrosynthesis analysis of 2-Bromo-4-fluoro-5-methylbenzoic acid

  • Route#1

    Cas:916792-17-1
    Cas:1003709-39-4