2,2,2-Trichloroethyl 3,5-dinitrobenzoate
TL;DR: 2,2,2-Trichloroethyl 3,5-dinitrobenzoate (CAS 6093-25-0) is a chemical compound with molecular formula C9H5Cl3N2O6 and molecular weight 341.92 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2,2-trichloroethyl 3,5-dinitrobenzoate
Also Known As: 2,2,2-trichloroethyl 3,5-dinitrobenzoate, Benzoic acid, 3,5-dinitro, 2,2,2-trichloroethyl ester, RefChem:242431
| Molecular Formula | C9H5Cl3N2O6 |
|---|---|
| Molecular Weight | 341.92 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 341.92133 |
| Heavy Atoms | 20 |
| Complexity | 380.0 |
Chemical Identifiers
| CAS Number | 6093-25-0 |
|---|---|
| SMILES | C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC(Cl)(Cl)Cl |
| InChIKey | BFXMGIIKWMJVFQ-UHFFFAOYSA-N |
Product Overview
2,2,2-Trichloroethyl 3,5-dinitrobenzoate (CAS 6093-25-0), with molecular formula C9H5Cl3N2O6 and molecular weight 341.92 g/mol. IUPAC: 2,2,2-trichloroethyl 3,5-dinitrobenzoate.
Chemical Property Profile of 2,2,2-Trichloroethyl 3,5-dinitrobenzoate
Property Insights of 2,2,2-Trichloroethyl 3,5-dinitrobenzoate
The XLogP value of 3.3 indicates that 2,2,2-Trichloroethyl 3,5-dinitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2,2,2-Trichloroethyl 3,5-dinitrobenzoate. Following Lipinski's Rule of Five, 2,2,2-Trichloroethyl 3,5-dinitrobenzoate has 0 hydrogen bond donor(s) and 6 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 2,2,2-Trichloroethyl 3,5-dinitrobenzoate?
The CAS number of 2,2,2-Trichloroethyl 3,5-dinitrobenzoate is 6093-25-0.
What is the molecular formula of 2,2,2-Trichloroethyl 3,5-dinitrobenzoate?
The molecular formula of 2,2,2-Trichloroethyl 3,5-dinitrobenzoate is C9H5Cl3N2O6.
What is the molecular weight of 2,2,2-Trichloroethyl 3,5-dinitrobenzoate?
The molecular weight of 2,2,2-Trichloroethyl 3,5-dinitrobenzoate is 341.92 g/mol.
Where can I buy 2,2,2-Trichloroethyl 3,5-dinitrobenzoate?
You can request a quote for 2,2,2-Trichloroethyl 3,5-dinitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2,2-Trichloroethyl 3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 2,2,2-Trichloroethyl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.