Methyl 2,4,6-trinitrobenzoate
TL;DR: Methyl 2,4,6-trinitrobenzoate (CAS 15012-38-1) is a chemical compound with molecular formula C8H5N3O8 and molecular weight 271.00766 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2,4,6-trinitrobenzoate
Also Known As: Methyl 2,4,6-trinitrobenzoate, benzoic acid, 2,4,6-trinitro-, methyl ester, 2,4,6-Trinitrobenzoic acid methyl ester, benzoic acid,2,4,6-trinitro-,methyl ester, J1.397.187K
Application Areas
Top 5 of 1 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H5N3O8 |
| Molecular Weight | 271.00766 g/mol |
| XLogP | 1.3 |
| Topological Polar Surface Area (TPSA) | 164.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 2 |
| Exact Mass | 271.00766 Da |
| Heavy Atoms | 19 |
| Complexity | 384.0 |
| SMILES | COC(=O)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | AWCIFPRMQDLFMD-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 2,4,6-trinitrobenzoate
Property Insights of Methyl 2,4,6-trinitrobenzoate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2,4,6-trinitrobenzoate. The TPSA of 164.0 Ų indicates high polarity, suggesting Methyl 2,4,6-trinitrobenzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methyl 2,4,6-trinitrobenzoate 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
What is the CAS number of Methyl 2,4,6-trinitrobenzoate?
The CAS number of Methyl 2,4,6-trinitrobenzoate is 15012-38-1.
What is the molecular formula of Methyl 2,4,6-trinitrobenzoate?
The molecular formula of Methyl 2,4,6-trinitrobenzoate is C8H5N3O8.
What is the molecular weight of Methyl 2,4,6-trinitrobenzoate?
The molecular weight of Methyl 2,4,6-trinitrobenzoate is 271.00766 g/mol.
Where can I buy Methyl 2,4,6-trinitrobenzoate?
You can request a quote for Methyl 2,4,6-trinitrobenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 2,4,6-trinitrobenzoate?
Yes, CoreyChem provides custom synthesis services for Methyl 2,4,6-trinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.