structure of 2-Bromo-4-fluoro-6-methylbenzoic acid

2-Bromo-4-fluoro-6-methylbenzoic acid

CAS No.: 1003709-47-4
M. Wt: 233.034
M. Fa: C8H6BrFO2
InChI Key: VOFBSAUUUDKWGR-UHFFFAOYSA-N
Appearance: White To Light Brown Solid

Names and Identifiers of 2-Bromo-4-fluoro-6-methylbenzoic acid

CAS Number

1003709-47-4

MDL Number

MFCD09263435

IUPAC Name

2-bromo-4-fluoro-6-methylbenzoic acid

InChI

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

InChIKey

VOFBSAUUUDKWGR-UHFFFAOYSA-N

Canonical SMILES

CC1=CC(=CC(=C1C(=O)O)Br)F

UNSPSC Code

12352100

Physical and chemical properties of 2-Bromo-4-fluoro-6-methylbenzoic acid

Boiling Point

306.6±42.0 °C at 760 mmHg

Density

1.7±0.1 g/cm3

Exact Mass

231.953506

Flash Point

139.2±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-6-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-6-methylbenzoic acid

2-Bromo-4-fluoro-6-methylbenzoic acid has several applications across different fields:

  • Organic Synthesis: It serves as an intermediate in synthesizing more complex organic molecules.
  • Medicinal Chemistry: This compound is explored for its potential use in developing pharmaceuticals due to its unique structural properties.
  • Material Science: It can be utilized in creating polymers and other advanced materials due to its functional groups that allow for further modification.

Interaction Studies of 2-Bromo-4-fluoro-6-methylbenzoic acid

Interaction studies of 2-Bromo-4-fluoro-6-methylbenzoic acid focus on its reactivity with various nucleophiles and electrophiles. These studies help understand how this compound can serve as a building block in organic synthesis and its potential interactions with biological targets. Research into its binding affinities and mechanisms of action could provide insights into its utility in drug design.

Physical sample testing spectrum (NMR) of 2-Bromo-4-fluoro-6-methylbenzoic acid

Physical sample testing spectrum (NMR) of 2-Bromo-4-fluoro-6-methylbenzoic acid

Retrosynthesis analysis of 2-Bromo-4-fluoro-6-methylbenzoic acid

  • Route#1

    Cas:202865-77-8
    Cas:1003709-47-4

  • Route#2

    Cas:916792-09-1
    Cas:1003709-47-4

  • Route#3

    Cas:452-71-1
    Cas:1003709-47-4