2-Chloroethylbenzoate
TL;DR: 2-Chloroethylbenzoate (CAS 939-55-9) is a chemical compound with molecular formula C9H9ClO2 and molecular weight 184.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloroethyl benzoate
Also Known As: 2-Chloroethyl benzoate, 2-Chloroethylbenzoate, Benzoic acid 2-chloroethyl ester, chloroethyl benzoate, Ethanol, 2-chloro-, benzoate
| Molecular Formula | C9H9ClO2 |
|---|---|
| Molecular Weight | 184.03 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 184.02911 |
| Heavy Atoms | 12 |
| Complexity | 141.0 |
Chemical Identifiers
| CAS Number | 939-55-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OCCCl |
| InChIKey | ANPPGQUFDXLAGY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Chloroethylbenzoate (CAS 939-55-9), with molecular formula C9H9ClO2 and molecular weight 184.03 g/mol. IUPAC: 2-chloroethyl benzoate.
Chemical Property Profile of 2-Chloroethylbenzoate
Property Insights of 2-Chloroethylbenzoate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Chloroethylbenzoate. With a topological polar surface area (TPSA) of 26.3 Ų, 2-Chloroethylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloroethylbenzoate has 0 hydrogen bond donor(s) and 2 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 2-Chloroethylbenzoate?
The CAS number of 2-Chloroethylbenzoate is 939-55-9.
What is the molecular formula of 2-Chloroethylbenzoate?
The molecular formula of 2-Chloroethylbenzoate is C9H9ClO2.
What is the molecular weight of 2-Chloroethylbenzoate?
The molecular weight of 2-Chloroethylbenzoate is 184.03 g/mol.
Where can I buy 2-Chloroethylbenzoate?
You can request a quote for 2-Chloroethylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chloroethylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for 2-Chloroethylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.