Benzoic acid, 3-chloro, octyl ester
TL;DR: Benzoic acid, 3-chloro, octyl ester (CAS 97221-99-3) is a chemical compound with molecular formula C15H21ClO2 and molecular weight 268.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
octyl 3-chlorobenzoate
Also Known As: octyl 3-chlorobenzoate, Benzoic acid, 3-chloro, octyl ester, Benzoic acid, 3-chloro-, octyl ester
| Molecular Formula | C15H21ClO2 |
|---|---|
| Molecular Weight | 268.12 g/mol |
| LogP | 6.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 9 |
| Exact Mass | 268.12302 |
| Heavy Atoms | 18 |
| Complexity | 231.0 |
Chemical Identifiers
| CAS Number | 97221-99-3 |
|---|---|
| SMILES | CCCCCCCCOC(=O)C1=CC(=CC=C1)Cl |
| InChIKey | WQNBXKKGVGKFPV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoic acid, 3-chloro, octyl ester (CAS 97221-99-3), with molecular formula C15H21ClO2 and molecular weight 268.12 g/mol. IUPAC: octyl 3-chlorobenzoate.
Chemical Property Profile of Benzoic acid, 3-chloro, octyl ester
Property Insights of Benzoic acid, 3-chloro, octyl ester
The XLogP value of 6.3 indicates that Benzoic acid, 3-chloro, octyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Benzoic acid, 3-chloro, octyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 3-chloro, octyl ester has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzoic acid, 3-chloro, octyl ester?
The CAS number of Benzoic acid, 3-chloro, octyl ester is 97221-99-3.
What is the molecular formula of Benzoic acid, 3-chloro, octyl ester?
The molecular formula of Benzoic acid, 3-chloro, octyl ester is C15H21ClO2.
What is the molecular weight of Benzoic acid, 3-chloro, octyl ester?
The molecular weight of Benzoic acid, 3-chloro, octyl ester is 268.12 g/mol.
Where can I buy Benzoic acid, 3-chloro, octyl ester?
You can request a quote for Benzoic acid, 3-chloro, octyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3-chloro, octyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3-chloro, octyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.