Sec-butyl 4-chlorobenzoate
TL;DR: Sec-butyl 4-chlorobenzoate (CAS 97989-37-2) 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.
butan-2-yl 4-chlorobenzoate
Also Known As: Sec-butyl 4-chlorobenzoate, butan-2-yl 4-chlorobenzoate, Sec-butyl 4-chlorobenzoate #, 4-Chlorobenzoic acid, 2-butyl ester, 4-Chlorobenzoic acid sec-butyl ester
| Molecular Formula | C11H13ClO2 |
|---|---|
| Molecular Weight | 212.06 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 212.06041 |
| Heavy Atoms | 14 |
| Complexity | 186.0 |
Chemical Identifiers
| CAS Number | 97989-37-2 |
|---|---|
| SMILES | CCC(C)OC(=O)C1=CC=C(C=C1)Cl |
| InChIKey | XQYCLIPXEPYRON-UHFFFAOYSA-N |
Product Overview
Sec-butyl 4-chlorobenzoate (CAS 97989-37-2), with molecular formula C11H13ClO2 and molecular weight 212.06 g/mol. IUPAC: butan-2-yl 4-chlorobenzoate.
Chemical Property Profile of Sec-butyl 4-chlorobenzoate
Property Insights of Sec-butyl 4-chlorobenzoate
The XLogP value of 3.7 indicates that Sec-butyl 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, Sec-butyl 4-chlorobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Sec-butyl 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 Sec-butyl 4-chlorobenzoate?
The CAS number of Sec-butyl 4-chlorobenzoate is 97989-37-2.
What is the molecular formula of Sec-butyl 4-chlorobenzoate?
The molecular formula of Sec-butyl 4-chlorobenzoate is C11H13ClO2.
What is the molecular weight of Sec-butyl 4-chlorobenzoate?
The molecular weight of Sec-butyl 4-chlorobenzoate is 212.06 g/mol.
Where can I buy Sec-butyl 4-chlorobenzoate?
You can request a quote for Sec-butyl 4-chlorobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sec-butyl 4-chlorobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Sec-butyl 4-chlorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.