Isobenzan
TL;DR: Isobenzan (CAS 297-78-9) is a chemical compound with molecular formula C9H4Cl8O and molecular weight 407.77704 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3,5,7,8,9,10,10-octachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene
Also Known As: ISOBENZAN, Telodrin, Omtan, Preparation 948, Isobenson
Application Areas
Top 5 of 12 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H4Cl8O |
| Molecular Weight | 407.77704 g/mol |
| XLogP | 4.6 |
| Topological Polar Surface Area (TPSA) | 9.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 411.77115 Da |
| Heavy Atoms | 18 |
| Complexity | 425.0 |
| Melting Point | 248 to 252 °F (EPA, 1998) |
| Density | 1.87 (EPA, 1998) - Denser than water; will sink |
| Vapor Pressure | 1e-05 mmHg at 77 °F (EPA, 1998) |
| Solubility | Sol in ether, acetone, benzene, xylene, heavy aromatic naphtha |
| SMILES | C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
| InChIKey | LRWHHSXTGZSMSN-UHFFFAOYSA-N |
Product Description
Applications: Isobenzan is used in agrochemical development, including crop protection agent synthesis, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Isobenzan (CAS 297-78-9) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
A agrochemical intermediate supplied by CoreyChem, Isobenzan (CAS 297-78-9) has the molecular formula C9H4Cl8O and a molecular weight of 407.78 g/mol. Reported properties include a density of 1.87 (EPA, 1998) - Denser than water; will sink g/cm³, a solubility: Sol in ether, acetone, benzene, xylene, heavy aromatic naphtha. It is also known as ISOBENZAN and Telodrin.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Isobenzan
Property Insights of Isobenzan
The XLogP value of 4.6 indicates that Isobenzan is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 9.2 Ų, Isobenzan exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobenzan has 0 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Isobenzan?
The CAS number of Isobenzan is 297-78-9.
What is the molecular formula of Isobenzan?
The molecular formula of Isobenzan is C9H4Cl8O.
What is the molecular weight of Isobenzan?
The molecular weight of Isobenzan is 407.77704 g/mol.
What are the applications of Isobenzan?
Isobenzan is used in agrochemical development, including crop protection agent synthesis, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Isobenzan (CAS 297-78-9)...
Where can I buy Isobenzan?
You can request a quote for Isobenzan directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isobenzan?
Yes, CoreyChem provides custom synthesis services for Isobenzan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.