过氧苯甲酸叔丁酯
TL;DR: 过氧苯甲酸叔丁酯 (CAS 614-45-9) is a chemical compound with molecular formula C11H14O3 and molecular weight 194.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
过氧苯甲酸叔丁酯
tert-butyl benzenecarboperoxoate
Also Known As: tert-Butyl peroxybenzoate, tert-Butyl perbenzoate, Chaloxyd tbpb, Perbutyl Z, Trigonox C
| Molecular Formula | C11H14O3 |
|---|---|
| Molecular Weight | 194.09 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 194.0943 |
| Heavy Atoms | 14 |
| Complexity | 187.0 |
| Melting Point | 7.8 °C |
| Boiling Point | 112.2 °C at 760 mmHg |
| Density | 1.04 at 25.0 °C |
| Solubility | less than 1 mg/mL at 68 °F (NTP, 1992) |
| Flash Point | 93.3 °C |
| Vapor Pressure | 0.33 mmHg at 50.0 °C |
| Refractive Index | = 1.4990 at 20 °C |
Chemical Identifiers
| CAS Number | 614-45-9 |
|---|---|
| SMILES | CC(C)(C)OOC(=O)C1=CC=CC=C1 |
| InChIKey | GJBRNHKUVLOCEB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
过氧苯甲酸叔丁酯 (CAS 614-45-9), with molecular formula C11H14O3 and molecular weight 194.09 g/mol. IUPAC: tert-butyl benzenecarboperoxoate.
Chemical Property Profile of 过氧苯甲酸叔丁酯
Property Insights of 过氧苯甲酸叔丁酯
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 过氧苯甲酸叔丁酯. With a topological polar surface area (TPSA) of 35.5 Ų, 过氧苯甲酸叔丁酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 过氧苯甲酸叔丁酯 has 0 hydrogen bond donor(s) and 3 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 过氧苯甲酸叔丁酯?
The CAS number of 过氧苯甲酸叔丁酯 is 614-45-9.
What is the molecular formula of 过氧苯甲酸叔丁酯?
The molecular formula of 过氧苯甲酸叔丁酯 is C11H14O3.
What is the molecular weight of 过氧苯甲酸叔丁酯?
The molecular weight of 过氧苯甲酸叔丁酯 is 194.09 g/mol.
Where can I buy 过氧苯甲酸叔丁酯?
You can request a quote for 过氧苯甲酸叔丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 过氧苯甲酸叔丁酯?
Yes, KEHONG BIO provides custom synthesis services for 过氧苯甲酸叔丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.