2,4,6-Trinitrobenzoic acid
TL;DR: 2,4,6-Trinitrobenzoic acid (CAS 129-66-8) is a chemical compound with molecular formula C7H3N3O8 and molecular weight 256.992 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2,4,6-trinitrobenzoic acid
Also Known As: 2,4,6-TRINITROBENZOIC ACID, Trinitrobenzoic acid, s-Trinitrobenzoic acid, Sym-trinitrobenzoic acid, sTrinitrobenzoic acid
Application Areas
Top 5 of 16 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H3N3O8 |
| Molecular Weight | 256.992 g/mol |
| XLogP | 0.2 |
| Topological Polar Surface Area (TPSA) | 175.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 1 |
| Exact Mass | 256.992 Da |
| Heavy Atoms | 18 |
| Complexity | 369.0 |
| Melting Point | 228.7 °C (decomposes) |
| Vapor Pressure | 0.00000001 [mmHg] |
| Solubility | Soluble in acetone, methanol; slightly soluble in benzene; at 25 °C: 26.6% in alcohol, 14.7% in ether |
| SMILES | C1=C(C=C(C(=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | KAQBNBSMMVTKRN-UHFFFAOYSA-N |
Product Description
Applications: 2,4,6-Trinitrobenzoic acid is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as complex organic molecule assembly across discovery and process chemistry. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
2,4,6-Trinitrobenzoic acid (CAS 129-66-8) is a heterocyclic building block with the molecular formula C7H3N3O8 and a molecular weight of 256.99 g/mol. Key physical properties include a solubility: Soluble in acetone, methanol; slightly soluble in benzene; at 25 °C: 26.6% in alcohol, 14.7% in ether. Synonyms include 2,4,6-TRINITROBENZOIC ACID and Trinitrobenzoic acid.
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 2,4,6-Trinitrobenzoic acid
Property Insights of 2,4,6-Trinitrobenzoic acid
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,4,6-Trinitrobenzoic acid. The TPSA of 175.0 Ų indicates high polarity, suggesting 2,4,6-Trinitrobenzoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2,4,6-Trinitrobenzoic acid has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 2,4,6-Trinitrobenzoic acid?
The CAS number of 2,4,6-Trinitrobenzoic acid is 129-66-8.
What is the molecular formula of 2,4,6-Trinitrobenzoic acid?
The molecular formula of 2,4,6-Trinitrobenzoic acid is C7H3N3O8.
What is the molecular weight of 2,4,6-Trinitrobenzoic acid?
The molecular weight of 2,4,6-Trinitrobenzoic acid is 256.992 g/mol.
What are the applications of 2,4,6-Trinitrobenzoic acid?
2,4,6-Trinitrobenzoic acid is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as complex organic molecule assembly across discovery and process chemistry. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem...
Where can I buy 2,4,6-Trinitrobenzoic acid?
You can request a quote for 2,4,6-Trinitrobenzoic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2,4,6-Trinitrobenzoic acid?
Yes, CoreyChem provides custom synthesis services for 2,4,6-Trinitrobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.