4-Chlorobutyl Benzoate
TL;DR: 4-Chlorobutyl Benzoate (CAS 946-02-1) is a chemical compound with molecular formula C11H13ClO2 and molecular weight 212.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-chlorobutyl benzoate
Also Known As: 4-Chlorobutyl benzoate, 4-chlorobutylbenzoate, 1-Butanol, 4-chloro-, benzoate, delta-chlorobutyl benzoate, XFFQVVCNZAYQSJ-UHFFFAOYSA-
| Molecular Formula | C11H13ClO2 |
|---|---|
| Molecular Weight | 212.06 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 212.06041 |
| Heavy Atoms | 14 |
| Complexity | 165.0 |
Chemical Identifiers
| CAS Number | 946-02-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OCCCCCl |
| InChIKey | XFFQVVCNZAYQSJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Chlorobutyl Benzoate (CAS 946-02-1), with molecular formula C11H13ClO2 and molecular weight 212.06 g/mol. IUPAC: 4-chlorobutyl benzoate.
Chemical Property Profile of 4-Chlorobutyl Benzoate
Property Insights of 4-Chlorobutyl Benzoate
The XLogP value of 3.9 indicates that 4-Chlorobutyl Benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 4-Chlorobutyl Benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Chlorobutyl Benzoate 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 4-Chlorobutyl Benzoate?
The CAS number of 4-Chlorobutyl Benzoate is 946-02-1.
What is the molecular formula of 4-Chlorobutyl Benzoate?
The molecular formula of 4-Chlorobutyl Benzoate is C11H13ClO2.
What is the molecular weight of 4-Chlorobutyl Benzoate?
The molecular weight of 4-Chlorobutyl Benzoate is 212.06 g/mol.
Where can I buy 4-Chlorobutyl Benzoate?
You can request a quote for 4-Chlorobutyl Benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Chlorobutyl Benzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-Chlorobutyl Benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.