Pentyl 4-chlorobenzoate
TL;DR: Pentyl 4-chlorobenzoate (CAS 97222-04-3) is a chemical compound with molecular formula C12H15ClO2 and molecular weight 226.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pentyl 4-chlorobenzoate
Also Known As: Pentyl 4-chlorobenzoate, Pentyl 4-chlorobenzoate #, 4-chloro-benzoic acid pentyl ester, 4-Chlorobenzoic acid, pentyl ester, 4-Chlorobenzoic acid pentylesther
| Molecular Formula | C12H15ClO2 |
|---|---|
| Molecular Weight | 226.08 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 226.07605 |
| Heavy Atoms | 15 |
| Complexity | 186.0 |
Chemical Identifiers
| CAS Number | 97222-04-3 |
|---|---|
| SMILES | CCCCCOC(=O)C1=CC=C(C=C1)Cl |
| InChIKey | APVFEMBQOQUREJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentyl 4-chlorobenzoate (CAS 97222-04-3), with molecular formula C12H15ClO2 and molecular weight 226.08 g/mol. IUPAC: pentyl 4-chlorobenzoate.
Chemical Property Profile of Pentyl 4-chlorobenzoate
Property Insights of Pentyl 4-chlorobenzoate
The XLogP value of 4.8 indicates that Pentyl 4-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, Pentyl 4-chlorobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentyl 4-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 Pentyl 4-chlorobenzoate?
The CAS number of Pentyl 4-chlorobenzoate is 97222-04-3.
What is the molecular formula of Pentyl 4-chlorobenzoate?
The molecular formula of Pentyl 4-chlorobenzoate is C12H15ClO2.
What is the molecular weight of Pentyl 4-chlorobenzoate?
The molecular weight of Pentyl 4-chlorobenzoate is 226.08 g/mol.
Where can I buy Pentyl 4-chlorobenzoate?
You can request a quote for Pentyl 4-chlorobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentyl 4-chlorobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Pentyl 4-chlorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.