(E)-methyl 3-(4-chloro-2-(trifluoromethyl)phenyl)acrylate
Names and Identifiers of 1000052-74-3
CAS Number |
1000052-74-3 |
|---|---|
MDL Number |
MFCD16036896 |
IUPAC Name |
methyl (2E)-3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enoate |
InChI |
InChI=1S/C11H8ClF3O2/c1-17-10(16)5-3-7-2-4-8(12)6-9(7)11(13,14)15/h2-6H,1H3/b5-3+ |
InChIKey |
UGJQSOYIOXISTN-HWKANZROSA-N |
Canonical SMILES |
COC(=O)/C=C/C1=CC=C(Cl)C=C1C(F)(F)F |
UNSPSC Code |
12352100 |
Physical and chemical properties of 1000052-74-3
Boiling Point |
280.8±35.0 °C(Predicted) |
|---|---|
Density |
1.351±0.06 g/cm3(Predicted) |
H Bond Acceptors |
1 |
H Bond Donors |
0 |
LogP |
3.99720680733333 |
Molecular Formula |
C11H8ClF3O2 |
Molecular Weight |
264.63 |
Safety Information of 1000052-74-3
Applications of 1000052-74-3
(E)-Methyl 3-(4-chloro-2-(trifluoromethyl)phenyl)acrylate finds applications in various fields:
- Pharmaceuticals: Due to its potential biological activity, it may serve as a lead compound in drug discovery.
- Material Science: Its acrylate structure makes it suitable for use in polymerization processes, leading to materials with specific properties.
- Agricultural Chemicals: Compounds with similar structures are often explored as agrochemicals due to their bioactivity against pests or pathogens.
Interaction Studies of 1000052-74-3
Interaction studies involving (E)-Methyl 3-(4-chloro-2-(trifluoromethyl)phenyl)acrylate focus on its binding affinity and mechanism of action concerning biological targets. Techniques such as molecular docking and high-throughput screening can be employed to predict interactions with enzymes or receptors relevant to disease pathways. These studies are crucial for understanding how this compound might exert its effects at a molecular level and for identifying potential therapeutic applications.
Biological Activity of 1000052-74-3
The biological activity of (E)-Methyl 3-(4-chloro-2-(trifluoromethyl)phenyl)acrylate has been explored through various studies. Its structural components suggest potential activity against certain biological targets, particularly in the realm of pharmaceuticals. The presence of the trifluoromethyl group enhances lipophilicity, which may improve cell membrane permeability and biological interactions. Preliminary studies indicate that compounds with similar structures often exhibit anti-inflammatory and anticancer properties, although specific data on this compound's activity may require further experimental validation.