p-Nitrobenzyl thiocyanate
TL;DR: p-Nitrobenzyl thiocyanate (CAS 13287-49-5) is a chemical compound with molecular formula C8H6N2O2S and molecular weight 194.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-nitrophenyl)methyl thiocyanate
Also Known As: 4-Nitrobenzyl thiocyanate, p-Nitrobenzyl thiocyanate, (4-nitrophenyl)methyl thiocyanate, 4-Nitrobenzylthiocyanate, p-Nitrobenzylthiocyanate
| Molecular Formula | C8H6N2O2S |
|---|---|
| Molecular Weight | 194.01 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 94.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 194.015 |
| Heavy Atoms | 13 |
| Complexity | 222.0 |
Chemical Identifiers
| CAS Number | 13287-49-5 |
|---|---|
| SMILES | C1=CC(=CC=C1CSC#N)[N+](=O)[O-] |
| InChIKey | NUMYTLIHYKESKM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
p-Nitrobenzyl thiocyanate (CAS 13287-49-5), with molecular formula C8H6N2O2S and molecular weight 194.01 g/mol. IUPAC: (4-nitrophenyl)methyl thiocyanate.
Chemical Property Profile of p-Nitrobenzyl thiocyanate
Property Insights of p-Nitrobenzyl thiocyanate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for p-Nitrobenzyl thiocyanate. The TPSA of 94.9 Ų falls within the moderate polarity range, balancing permeability and solubility for p-Nitrobenzyl thiocyanate. Following Lipinski's Rule of Five, p-Nitrobenzyl thiocyanate has 0 hydrogen bond donor(s) and 4 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 p-Nitrobenzyl thiocyanate?
The CAS number of p-Nitrobenzyl thiocyanate is 13287-49-5.
What is the molecular formula of p-Nitrobenzyl thiocyanate?
The molecular formula of p-Nitrobenzyl thiocyanate is C8H6N2O2S.
What is the molecular weight of p-Nitrobenzyl thiocyanate?
The molecular weight of p-Nitrobenzyl thiocyanate is 194.01 g/mol.
Where can I buy p-Nitrobenzyl thiocyanate?
You can request a quote for p-Nitrobenzyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Nitrobenzyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for p-Nitrobenzyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.