Thiocyanic acid, 2,4-dinitrobenzyl ester
TL;DR: Thiocyanic acid, 2,4-dinitrobenzyl ester (CAS 13287-50-8) is a chemical compound with molecular formula C8H5N3O4S and molecular weight 239.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
Thiocyanic acid, 2,4-dinitrobenzyl ester
(2,4-dinitrophenyl)methyl thiocyanate
Also Known As: 2,4-Dinitrobenzylthiocyanate, (2,4-Dinitrophenyl)methyl thiocyanate, Thiocyanic acid, 2,4-dinitrobenzyl ester, Thiocyanic acid,2,4-dinitrobenzyl ester, 1-06-00-00232 (Beilstein Handbook Reference)
| Molecular Formula | C8H5N3O4S |
|---|---|
| Molecular Weight | 239.00 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 141.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 239.00008 |
| Heavy Atoms | 16 |
| Complexity | 328.0 |
Chemical Identifiers
| CAS Number | 13287-50-8 |
|---|---|
| SMILES | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CSC#N |
| InChIKey | DALHWMJWWPDQRV-UHFFFAOYSA-N |
Product Overview
Thiocyanic acid, 2,4-dinitrobenzyl ester (CAS 13287-50-8), with molecular formula C8H5N3O4S and molecular weight 239.00 g/mol. IUPAC: (2,4-dinitrophenyl)methyl thiocyanate.
Chemical Property Profile of Thiocyanic acid, 2,4-dinitrobenzyl ester
Property Insights of Thiocyanic acid, 2,4-dinitrobenzyl ester
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, 2,4-dinitrobenzyl ester. The TPSA of 141.0 Ų indicates high polarity, suggesting Thiocyanic acid, 2,4-dinitrobenzyl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 硫氰酸2,4-二硝基苄酯 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 硫氰酸2,4-二硝基苄酯?
The CAS number of 硫氰酸2,4-二硝基苄酯 is 13287-50-8.
What is the molecular formula of 硫氰酸2,4-二硝基苄酯?
The molecular formula of 硫氰酸2,4-二硝基苄酯 is C8H5N3O4S.
What is the molecular weight of 硫氰酸2,4-二硝基苄酯?
The molecular weight of 硫氰酸2,4-二硝基苄酯 is 239.00 g/mol.
Where can I buy 硫氰酸2,4-二硝基苄酯?
You can request a quote for 硫氰酸2,4-二硝基苄酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 硫氰酸2,4-二硝基苄酯?
Yes, KEHONG BIO provides custom synthesis services for 硫氰酸2,4-二硝基苄酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.