3-Methylbutan-2-yl 3-chlorobenzoate
TL;DR: 3-Methylbutan-2-yl 3-chlorobenzoate (CAS 97989-34-9) 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 3-chlorobenzoate
Also Known As: 3-methylbutan-2-yl 3-chlorobenzoate, 1,2-dimethylpropyl 3-chlorobenzoate, Benzoic acid, 3-chloro, 1,2-dimethylpropyl ester
| Molecular Formula | C12H15ClO2 |
|---|---|
| Molecular Weight | 226.08 g/mol |
| LogP | 4.2 |
| 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 | 97989-34-9 |
|---|---|
| SMILES | CC(C)C(C)OC(=O)C1=CC(=CC=C1)Cl |
| InChIKey | UJFYEUKAHUQXLE-UHFFFAOYSA-N |
Product Overview
3-Methylbutan-2-yl 3-chlorobenzoate (CAS 97989-34-9), with molecular formula C12H15ClO2 and molecular weight 226.08 g/mol. IUPAC: 3-methylbutan-2-yl 3-chlorobenzoate.
Chemical Property Profile of 3-Methylbutan-2-yl 3-chlorobenzoate
Property Insights of 3-Methylbutan-2-yl 3-chlorobenzoate
The XLogP value of 4.2 indicates that 3-Methylbutan-2-yl 3-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, 3-Methylbutan-2-yl 3-chlorobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methylbutan-2-yl 3-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 3-Methylbutan-2-yl 3-chlorobenzoate?
The CAS number of 3-Methylbutan-2-yl 3-chlorobenzoate is 97989-34-9.
What is the molecular formula of 3-Methylbutan-2-yl 3-chlorobenzoate?
The molecular formula of 3-Methylbutan-2-yl 3-chlorobenzoate is C12H15ClO2.
What is the molecular weight of 3-Methylbutan-2-yl 3-chlorobenzoate?
The molecular weight of 3-Methylbutan-2-yl 3-chlorobenzoate is 226.08 g/mol.
Where can I buy 3-Methylbutan-2-yl 3-chlorobenzoate?
You can request a quote for 3-Methylbutan-2-yl 3-chlorobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylbutan-2-yl 3-chlorobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylbutan-2-yl 3-chlorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.