Propan-2-yl 3-chlorobenzoate
TL;DR: Propan-2-yl 3-chlorobenzoate (CAS 55116-57-9) is a chemical compound with molecular formula C10H11ClO2 and molecular weight 198.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 3-chlorobenzoate
Also Known As: propan-2-yl 3-chlorobenzoate, propan-2-yl3-chlorobenzoate, ISOPROPYL 3-CHLOROBENZOATE, 3-Chlorobenzoic acid isopropyl ester, Benzoic acid, 3-chloro, isopropyl ester
| Molecular Formula | C10H11ClO2 |
|---|---|
| Molecular Weight | 198.04 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 198.04475 |
| Heavy Atoms | 13 |
| Complexity | 180.0 |
Chemical Identifiers
| CAS Number | 55116-57-9 |
|---|---|
| SMILES | CC(C)OC(=O)C1=CC(=CC=C1)Cl |
| InChIKey | WDIWPDMGFDKALY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Propan-2-yl 3-chlorobenzoate (CAS 55116-57-9), with molecular formula C10H11ClO2 and molecular weight 198.04 g/mol. IUPAC: propan-2-yl 3-chlorobenzoate.
Chemical Property Profile of Propan-2-yl 3-chlorobenzoate
Property Insights of Propan-2-yl 3-chlorobenzoate
The XLogP value of 3.8 indicates that Propan-2-yl 3-chlorobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Propan-2-yl 3-chlorobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propan-2-yl 3-chlorobenzoate 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 Propan-2-yl 3-chlorobenzoate?
The CAS number of Propan-2-yl 3-chlorobenzoate is 55116-57-9.
What is the molecular formula of Propan-2-yl 3-chlorobenzoate?
The molecular formula of Propan-2-yl 3-chlorobenzoate is C10H11ClO2.
What is the molecular weight of Propan-2-yl 3-chlorobenzoate?
The molecular weight of Propan-2-yl 3-chlorobenzoate is 198.04 g/mol.
Where can I buy Propan-2-yl 3-chlorobenzoate?
You can request a quote for Propan-2-yl 3-chlorobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propan-2-yl 3-chlorobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Propan-2-yl 3-chlorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.