Thiocyanic acid, 4-chloro-2-nitrobenzyl ester
TL;DR: Thiocyanic acid, 4-chloro-2-nitrobenzyl ester (CAS 6803-36-7) is a chemical compound with molecular formula C8H5ClN2O2S and molecular weight 227.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-chloro-2-nitrophenyl)methyl thiocyanate
Also Known As: 2-Nitro-4-chlorobenzylthiocyanate, Thiocyanic acid, 4-chloro-2-nitrobenzyl ester, (4-chloro-2-nitrophenyl)methyl thiocyanate, Thiocyanic acid, (4-chloro-2-nitrophenyl)methyl ester, THIOCYANIC ACID 4-CHLORO-2-NITROBENZYL ESTER
| Molecular Formula | C8H5ClN2O2S |
|---|---|
| Molecular Weight | 227.98 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 94.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 227.97603 |
| Heavy Atoms | 14 |
| Complexity | 260.0 |
Chemical Identifiers
| CAS Number | 6803-36-7 |
|---|---|
| SMILES | C1=CC(=C(C=C1Cl)[N+](=O)[O-])CSC#N |
| InChIKey | YEEKANGTDBHSKW-UHFFFAOYSA-N |
Product Overview
Thiocyanic acid, 4-chloro-2-nitrobenzyl ester (CAS 6803-36-7), with molecular formula C8H5ClN2O2S and molecular weight 227.98 g/mol. IUPAC: (4-chloro-2-nitrophenyl)methyl thiocyanate.
Chemical Property Profile of Thiocyanic acid, 4-chloro-2-nitrobenzyl ester
Property Insights of Thiocyanic acid, 4-chloro-2-nitrobenzyl ester
The XLogP value of 3.2 indicates that Thiocyanic acid, 4-chloro-2-nitrobenzyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 94.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiocyanic acid, 4-chloro-2-nitrobenzyl ester. Following Lipinski's Rule of Five, Thiocyanic acid, 4-chloro-2-nitrobenzyl ester 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 Thiocyanic acid, 4-chloro-2-nitrobenzyl ester?
The CAS number of Thiocyanic acid, 4-chloro-2-nitrobenzyl ester is 6803-36-7.
What is the molecular formula of Thiocyanic acid, 4-chloro-2-nitrobenzyl ester?
The molecular formula of Thiocyanic acid, 4-chloro-2-nitrobenzyl ester is C8H5ClN2O2S.
What is the molecular weight of Thiocyanic acid, 4-chloro-2-nitrobenzyl ester?
The molecular weight of Thiocyanic acid, 4-chloro-2-nitrobenzyl ester is 227.98 g/mol.
Where can I buy Thiocyanic acid, 4-chloro-2-nitrobenzyl ester?
You can request a quote for Thiocyanic acid, 4-chloro-2-nitrobenzyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiocyanic acid, 4-chloro-2-nitrobenzyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 4-chloro-2-nitrobenzyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.