3-Chloro-4-(trifluoromethyl)phenylacetic acid
Names and Identifiers of 1000568-54-6
CAS Number |
1000568-54-6 |
|---|---|
MDL Number |
MFCD09925368 |
IUPAC Name |
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid |
InChI |
InChI=1S/C9H6ClF3O2/c10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h1-3H,4H2,(H,14,15) |
InChIKey |
DMUKXNXYRHYNLA-UHFFFAOYSA-N |
Canonical SMILES |
O=C(O)CC1=CC=C(C(F)(F)F)C(Cl)=C1 |
UNSPSC Code |
12352100 |
Physical and chemical properties of 1000568-54-6
Acidity coefficient |
3.83±0.10(Predicted) |
|---|---|
Boiling Point |
303.0±37.0 °C(Predicted) |
Density |
1.469±0.06 g/cm3(Predicted) |
Exact Mass |
238.00100 |
LogP |
2.98590 |
Molecular Formula |
C9H6ClF3O2 |
Molecular Weight |
238.59100 |
PSA |
37.30000 |
Safety Information of 1000568-54-6
Applications of 1000568-54-6
3-Chloro-4-(trifluoromethyl)phenylacetic acid has a variety of applications across different fields:
- Organic Chemistry: It serves as an intermediate in synthesizing more complex organic molecules.
- Pharmaceuticals: Investigated for potential therapeutic applications due to its biological activity.
- Agrochemicals: Utilized in developing herbicides and pesticides due to its chemical reactivity.
- Specialty Chemicals: Employed in producing various specialty chemicals that require specific functional groups.
Interaction Studies of 1000568-54-6
Studies on the interactions of 3-Chloro-4-(trifluoromethyl)phenylacetic acid with biomolecules have indicated its potential as a lead compound in drug development. Its unique structure allows it to engage in specific interactions with enzymes and receptors, making it a candidate for further exploration in medicinal chemistry. The compound's ability to influence biochemical pathways adds to its significance in pharmacological research.
Biological Activity of 1000568-54-6
Research indicates that compounds similar to 3-Chloro-4-(trifluoromethyl)phenylacetic acid may interact with various biological targets, including enzymes and receptors. The trifluoromethyl group enhances its metabolic stability and bioactivity. Studies have suggested potential physiological effects, including respiratory and skin irritation, which necessitate careful handling in laboratory settings. The compound's pharmacokinetics are influenced by its solubility and stability, impacting its bioavailability.