Methyl 4-(trifluoromethyl)benzoylacetate
TL;DR: Methyl 4-(trifluoromethyl)benzoylacetate (CAS 21312-45-8) is a chemical compound with molecular formula C11H9F3O3 and molecular weight 246.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
Also Known As: methyl 4-(trifluoromethyl)benzoylacetate, hott, Methyl 4-trifluoromethylbenzoylacetate, methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate, Methyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate
| Molecular Formula | C11H9F3O3 |
|---|---|
| Molecular Weight | 246.05 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 246.05038 |
| Heavy Atoms | 17 |
| Complexity | 291.0 |
Chemical Identifiers
| CAS Number | 21312-45-8 |
|---|---|
| SMILES | COC(=O)CC(=O)C1=CC=C(C=C1)C(F)(F)F |
| InChIKey | NMJOILIYLOHXGP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-(trifluoromethyl)benzoylacetate (CAS 21312-45-8), with molecular formula C11H9F3O3 and molecular weight 246.05 g/mol. IUPAC: methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.
Chemical Property Profile of Methyl 4-(trifluoromethyl)benzoylacetate
Property Insights of Methyl 4-(trifluoromethyl)benzoylacetate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(trifluoromethyl)benzoylacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Methyl 4-(trifluoromethyl)benzoylacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-(trifluoromethyl)benzoylacetate has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methyl 4-(trifluoromethyl)benzoylacetate?
The CAS number of Methyl 4-(trifluoromethyl)benzoylacetate is 21312-45-8.
What is the molecular formula of Methyl 4-(trifluoromethyl)benzoylacetate?
The molecular formula of Methyl 4-(trifluoromethyl)benzoylacetate is C11H9F3O3.
What is the molecular weight of Methyl 4-(trifluoromethyl)benzoylacetate?
The molecular weight of Methyl 4-(trifluoromethyl)benzoylacetate is 246.05 g/mol.
Where can I buy Methyl 4-(trifluoromethyl)benzoylacetate?
You can request a quote for Methyl 4-(trifluoromethyl)benzoylacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(trifluoromethyl)benzoylacetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(trifluoromethyl)benzoylacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.