2,2,2-Trinitroethanol acetate
TL;DR: 2,2,2-Trinitroethanol acetate (CAS 4998-90-7) is a chemical compound with molecular formula C4H5N3O8 and molecular weight 223.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2,2-trinitroethyl acetate
Also Known As: 2,2,2-Trinitroethanol acetate, 2,2,2-trinitroethyl acetate, 2,2,2-Trinitroethanol-acetate, Acetic acid 2,2,2-trinitroethyl ester, acetic acid-(2,2,2-trinitro-ethyl ester)
| Molecular Formula | C4H5N3O8 |
|---|---|
| Molecular Weight | 223.01 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 164.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 223.00766 |
| Heavy Atoms | 15 |
| Complexity | 271.0 |
Chemical Identifiers
| CAS Number | 4998-90-7 |
|---|---|
| SMILES | CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | VFYJJUJAMGWQOS-UHFFFAOYSA-N |
Product Overview
2,2,2-Trinitroethanol acetate (CAS 4998-90-7), with molecular formula C4H5N3O8 and molecular weight 223.01 g/mol. IUPAC: 2,2,2-trinitroethyl acetate.
Chemical Property Profile of 2,2,2-Trinitroethanol acetate
Property Insights of 2,2,2-Trinitroethanol acetate
The XLogP value of -0.1 indicates that 2,2,2-Trinitroethanol acetate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 164.0 Ų indicates high polarity, suggesting 2,2,2-Trinitroethanol acetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2,2,2-Trinitroethanol acetate has 0 hydrogen bond donor(s) and 8 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-Trinitroethanol acetate?
The CAS number of 2,2,2-Trinitroethanol acetate is 4998-90-7.
What is the molecular formula of 2,2,2-Trinitroethanol acetate?
The molecular formula of 2,2,2-Trinitroethanol acetate is C4H5N3O8.
What is the molecular weight of 2,2,2-Trinitroethanol acetate?
The molecular weight of 2,2,2-Trinitroethanol acetate is 223.01 g/mol.
Where can I buy 2,2,2-Trinitroethanol acetate?
You can request a quote for 2,2,2-Trinitroethanol acetate 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-Trinitroethanol acetate?
Yes, KEHONG BIO provides custom synthesis services for 2,2,2-Trinitroethanol acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.