Trinitroacetonitrile
TL;DR: Trinitroacetonitrile (CAS 630-72-8) is a chemical compound with molecular formula C2N4O6 and molecular weight 175.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2,2-trinitroacetonitrile
Also Known As: TRINITROACETONITRILE, Acetonitrile, trinitro-, 2,2,2-trinitroacetonitrile, Trinitroacetonitrile [Forbidden]
| Molecular Formula | C2N4O6 |
|---|---|
| Molecular Weight | 175.98 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 161.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 0 |
| Exact Mass | 175.98178 |
| Heavy Atoms | 12 |
| Complexity | 245.0 |
Chemical Identifiers
| CAS Number | 630-72-8 |
|---|---|
| SMILES | C(#N)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | CPHSXUIZSJHWLU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Trinitroacetonitrile (CAS 630-72-8), with molecular formula C2N4O6 and molecular weight 175.98 g/mol. IUPAC: 2,2,2-trinitroacetonitrile.
Chemical Property Profile of Trinitroacetonitrile
Property Insights of Trinitroacetonitrile
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Trinitroacetonitrile. The TPSA of 161.0 Ų indicates high polarity, suggesting Trinitroacetonitrile may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Trinitroacetonitrile has 0 hydrogen bond donor(s) and 7 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 Trinitroacetonitrile?
The CAS number of Trinitroacetonitrile is 630-72-8.
What is the molecular formula of Trinitroacetonitrile?
The molecular formula of Trinitroacetonitrile is C2N4O6.
What is the molecular weight of Trinitroacetonitrile?
The molecular weight of Trinitroacetonitrile is 175.98 g/mol.
Where can I buy Trinitroacetonitrile?
You can request a quote for Trinitroacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trinitroacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for Trinitroacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.