structure of 3,5-Difluoro-2-methylbenzoic acid

3,5-Difluoro-2-methylbenzoic acid

CAS No.: 1003710-06-2
M. Wt: 172.129
M. Fa: C8H6F2O2
InChI Key: PTGLKDIYYKDEQX-UHFFFAOYSA-N
Appearance: White To Off-White Solid

Names and Identifiers of 3,5-Difluoro-2-methylbenzoic acid

CAS Number

1003710-06-2

MDL Number

MFCD09832334

IUPAC Name

3,5-difluoro-2-methylbenzoic acid

InChI

InChI=1S/C8H6F2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,1H3,(H,11,12)

InChIKey

PTGLKDIYYKDEQX-UHFFFAOYSA-N

Canonical SMILES

CC1=C(C=C(C=C1F)F)C(=O)O

UNSPSC Code

12352100

Physical and chemical properties of 3,5-Difluoro-2-methylbenzoic acid

Acidity coefficient

3.19±0.25(Predicted)

Boiling Point

254.5±35.0 °C at 760 mmHg

Density

1.4±0.1 g/cm3

Exact Mass

172.033585

Flash Point

107.7±25.9 °C

Index of Refraction

1.512

LogP

2.93

Molecular Formula

C8H6F2O2

Molecular Weight

172.129

PSA

37.30000

Storage condition

Sealed in dry,Room Temperature

Vapour Pressure

0.0±0.5 mmHg at 25°C

Safety Information of 3,5-Difluoro-2-methylbenzoic acid

Pictograms

Signal Word

 Warning

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

Applications of 3,5-Difluoro-2-methylbenzoic acid

3,5-Difluoro-2-methylbenzoic acid finds applications primarily in:

  • Agriculture: As an intermediate in the synthesis of herbicides and plant growth regulators.
  • Pharmaceuticals: Potentially as a building block for drug development due to its unique structural properties.
  • Material Science: Used in the production of fluorinated polymers and materials that require enhanced thermal and chemical stability.

Interaction Studies of 3,5-Difluoro-2-methylbenzoic acid

Studies on the interactions of 3,5-difluoro-2-methylbenzoic acid with biological systems suggest it may influence various metabolic pathways. Its interaction with enzymes involved in plant metabolism has been observed, indicating potential herbicidal properties. Further research is necessary to elucidate its precise mechanisms of action and potential effects on non-target organisms.

Biological Activity of 3,5-Difluoro-2-methylbenzoic acid

Research indicates that 3,5-difluoro-2-methylbenzoic acid exhibits biological activity, particularly in the context of herbicides. Its structure allows it to interact with plant growth regulators, potentially affecting metabolic pathways in plants. Additionally, its fluorinated nature may enhance its stability and bioactivity compared to non-fluorinated analogs.

Physical sample testing spectrum (NMR) of 3,5-Difluoro-2-methylbenzoic acid

Physical sample testing spectrum (NMR) of 3,5-Difluoro-2-methylbenzoic acid