Thiocyanic acid, 4-nitrophenyl ester
TL;DR: Thiocyanic acid, 4-nitrophenyl ester (CAS 2137-92-0) is a chemical compound with molecular formula C7H4N2O2S and molecular weight 180.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-nitrophenyl) thiocyanate
Also Known As: 4-Nitrophenylthiocyanate, o-Nitro(thiocyano)benzene, (4-nitrophenyl) thiocyanate, p-nitrophenylthiocyanate, Thiocyanic acid, 4-nitrophenyl ester
| Molecular Formula | C7H4N2O2S |
|---|---|
| Molecular Weight | 180.00 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 94.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 179.99934 |
| Heavy Atoms | 12 |
| Complexity | 209.0 |
Chemical Identifiers
| CAS Number | 2137-92-0 |
|---|---|
| SMILES | C1=CC(=CC=C1[N+](=O)[O-])SC#N |
| InChIKey | JDZYWJUTZURMKO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Thiocyanic acid, 4-nitrophenyl ester (CAS 2137-92-0), with molecular formula C7H4N2O2S and molecular weight 180.00 g/mol. IUPAC: (4-nitrophenyl) thiocyanate.
Chemical Property Profile of Thiocyanic acid, 4-nitrophenyl ester
Property Insights of Thiocyanic acid, 4-nitrophenyl ester
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, 4-nitrophenyl ester. The TPSA of 94.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiocyanic acid, 4-nitrophenyl ester. Following Lipinski's Rule of Five, Thiocyanic acid, 4-nitrophenyl 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-nitrophenyl ester?
The CAS number of Thiocyanic acid, 4-nitrophenyl ester is 2137-92-0.
What is the molecular formula of Thiocyanic acid, 4-nitrophenyl ester?
The molecular formula of Thiocyanic acid, 4-nitrophenyl ester is C7H4N2O2S.
What is the molecular weight of Thiocyanic acid, 4-nitrophenyl ester?
The molecular weight of Thiocyanic acid, 4-nitrophenyl ester is 180.00 g/mol.
Where can I buy Thiocyanic acid, 4-nitrophenyl ester?
You can request a quote for Thiocyanic acid, 4-nitrophenyl 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-nitrophenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 4-nitrophenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.