Benzoic acid, 2-chloro, 1,2-dimethylpropyl ester
TL;DR: Benzoic acid, 2-chloro, 1,2-dimethylpropyl ester (CAS 97989-29-2) 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.
3-methylbutan-2-yl 2-chlorobenzoate
Also Known As: 3-methylbutan-2-yl 2-chlorobenzoate, Benzoic acid, 2-chloro, 1,2-dimethylpropyl ester, 2-Chlorobenzoic acid, 3-methylbutyl-2 ester, Benzoic acid, 2-chloro-, 1,2-dimethylpropyl ester, RefChem:326837
| Molecular Formula | C12H15ClO2 |
|---|---|
| Molecular Weight | 226.08 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 226.07605 |
| Heavy Atoms | 15 |
| Complexity | 216.0 |
Chemical Identifiers
| CAS Number | 97989-29-2 |
|---|---|
| SMILES | CC(C)C(C)OC(=O)C1=CC=CC=C1Cl |
| InChIKey | GULZYXNRPUDADC-UHFFFAOYSA-N |
Product Overview
Benzoic acid, 2-chloro, 1,2-dimethylpropyl ester (CAS 97989-29-2), with molecular formula C12H15ClO2 and molecular weight 226.08 g/mol. IUPAC: 3-methylbutan-2-yl 2-chlorobenzoate.
Chemical Property Profile of Benzoic acid, 2-chloro, 1,2-dimethylpropyl ester
Property Insights of Benzoic acid, 2-chloro, 1,2-dimethylpropyl ester
The XLogP value of 4.1 indicates that Benzoic acid, 2-chloro, 1,2-dimethylpropyl 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, 2-chloro, 1,2-dimethylpropyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 2-chloro, 1,2-dimethylpropyl 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, 2-chloro, 1,2-dimethylpropyl ester?
The CAS number of Benzoic acid, 2-chloro, 1,2-dimethylpropyl ester is 97989-29-2.
What is the molecular formula of Benzoic acid, 2-chloro, 1,2-dimethylpropyl ester?
The molecular formula of Benzoic acid, 2-chloro, 1,2-dimethylpropyl ester is C12H15ClO2.
What is the molecular weight of Benzoic acid, 2-chloro, 1,2-dimethylpropyl ester?
The molecular weight of Benzoic acid, 2-chloro, 1,2-dimethylpropyl ester is 226.08 g/mol.
Where can I buy Benzoic acid, 2-chloro, 1,2-dimethylpropyl ester?
You can request a quote for Benzoic acid, 2-chloro, 1,2-dimethylpropyl 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, 2-chloro, 1,2-dimethylpropyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 2-chloro, 1,2-dimethylpropyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.