Benzoic acid, 3-chloro, 1-methylpropyl ester
TL;DR: Benzoic acid, 3-chloro, 1-methylpropyl ester (CAS 97989-32-7) 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 3-chlorobenzoate
Also Known As: butan-2-yl 3-chlorobenzoate, sec-Butyl 3-chlorobenzoate, 3-Chlorobenzoic acid sec-butyl ester, Benzoic acid, 3-chloro, 1-methylpropyl ester, J3.285.590C
| 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 | 194.0 |
Chemical Identifiers
| CAS Number | 97989-32-7 |
|---|---|
| SMILES | CCC(C)OC(=O)C1=CC(=CC=C1)Cl |
| InChIKey | OHLQBFGJSFFDLL-UHFFFAOYSA-N |
Product Overview
Benzoic acid, 3-chloro, 1-methylpropyl ester (CAS 97989-32-7), with molecular formula C11H13ClO2 and molecular weight 212.06 g/mol. IUPAC: butan-2-yl 3-chlorobenzoate.
Chemical Property Profile of Benzoic acid, 3-chloro, 1-methylpropyl ester
Property Insights of Benzoic acid, 3-chloro, 1-methylpropyl ester
The XLogP value of 3.7 indicates that Benzoic acid, 3-chloro, 1-methylpropyl 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, 1-methylpropyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 3-chloro, 1-methylpropyl ester 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 Benzoic acid, 3-chloro, 1-methylpropyl ester?
The CAS number of Benzoic acid, 3-chloro, 1-methylpropyl ester is 97989-32-7.
What is the molecular formula of Benzoic acid, 3-chloro, 1-methylpropyl ester?
The molecular formula of Benzoic acid, 3-chloro, 1-methylpropyl ester is C11H13ClO2.
What is the molecular weight of Benzoic acid, 3-chloro, 1-methylpropyl ester?
The molecular weight of Benzoic acid, 3-chloro, 1-methylpropyl ester is 212.06 g/mol.
Where can I buy Benzoic acid, 3-chloro, 1-methylpropyl ester?
You can request a quote for Benzoic acid, 3-chloro, 1-methylpropyl 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, 1-methylpropyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3-chloro, 1-methylpropyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.