Methyl (4-chlorobenzoyl)acetate
TL;DR: Methyl (4-chlorobenzoyl)acetate (CAS 5330-47-2) is a chemical compound with molecular formula C10H9ClO3 and molecular weight 212.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-(4-chlorophenyl)-3-oxopropanoate
Also Known As: Methyl 4-chlorobenzoylacetate, methyl 3-(4-chlorophenyl)-3-oxopropanoate, Methyl (4-chlorobenzoyl)acetate, METHYL ACETATE, Benzoyl isocyanate,4-chloro
| Molecular Formula | C10H9ClO3 |
|---|---|
| Molecular Weight | 212.02 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 212.02402 |
| Heavy Atoms | 14 |
| Complexity | 219.0 |
Chemical Identifiers
| CAS Number | 5330-47-2 |
|---|---|
| SMILES | COC(=O)CC(=O)C1=CC=C(C=C1)Cl |
| InChIKey | OIPOJEDRCKVDJK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl (4-chlorobenzoyl)acetate (CAS 5330-47-2), with molecular formula C10H9ClO3 and molecular weight 212.02 g/mol. IUPAC: methyl 3-(4-chlorophenyl)-3-oxopropanoate.
Chemical Property Profile of Methyl (4-chlorobenzoyl)acetate
Property Insights of Methyl (4-chlorobenzoyl)acetate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl (4-chlorobenzoyl)acetate. With a topological polar surface area (TPSA) of 43.4 Ų, Methyl (4-chlorobenzoyl)acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl (4-chlorobenzoyl)acetate has 0 hydrogen bond donor(s) and 3 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-chlorobenzoyl)acetate?
The CAS number of Methyl (4-chlorobenzoyl)acetate is 5330-47-2.
What is the molecular formula of Methyl (4-chlorobenzoyl)acetate?
The molecular formula of Methyl (4-chlorobenzoyl)acetate is C10H9ClO3.
What is the molecular weight of Methyl (4-chlorobenzoyl)acetate?
The molecular weight of Methyl (4-chlorobenzoyl)acetate is 212.02 g/mol.
Where can I buy Methyl (4-chlorobenzoyl)acetate?
You can request a quote for Methyl (4-chlorobenzoyl)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl (4-chlorobenzoyl)acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl (4-chlorobenzoyl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.