苯甲酸叔丁酯
TL;DR: 苯甲酸叔丁酯 (CAS 774-65-2) is a chemical compound with molecular formula C11H14O2 and molecular weight 178.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
苯甲酸叔丁酯
tert-butyl benzoate
Also Known As: tert-Butyl benzoate, Benzoic acid tert-butyl ester, t-butyl benzoate, 1,1-Dimethylethyl benzoate, Trimethylcarbinol benzoate
| Molecular Formula | C11H14O2 |
|---|---|
| Molecular Weight | 178.10 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 178.09938 |
| Heavy Atoms | 13 |
| Complexity | 173.0 |
Chemical Identifiers
| CAS Number | 774-65-2 |
|---|---|
| SMILES | CC(C)(C)OC(=O)C1=CC=CC=C1 |
| InChIKey | LYDRKKWPKKEMNZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
苯甲酸叔丁酯 (CAS 774-65-2), with molecular formula C11H14O2 and molecular weight 178.10 g/mol. IUPAC: tert-butyl benzoate.
Chemical Property Profile of 苯甲酸叔丁酯
Property Insights of 苯甲酸叔丁酯
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 苯甲酸叔丁酯. With a topological polar surface area (TPSA) of 26.3 Ų, 苯甲酸叔丁酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 苯甲酸叔丁酯 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 苯甲酸叔丁酯?
The CAS number of 苯甲酸叔丁酯 is 774-65-2.
What is the molecular formula of 苯甲酸叔丁酯?
The molecular formula of 苯甲酸叔丁酯 is C11H14O2.
What is the molecular weight of 苯甲酸叔丁酯?
The molecular weight of 苯甲酸叔丁酯 is 178.10 g/mol.
Where can I buy 苯甲酸叔丁酯?
You can request a quote for 苯甲酸叔丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 苯甲酸叔丁酯?
Yes, KEHONG BIO provides custom synthesis services for 苯甲酸叔丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.