2-(4-Nitrophenyl)-2-oxoethyl thiocyanate
TL;DR: 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate (CAS 6097-21-8) is a chemical compound with molecular formula C9H6N2O3S and molecular weight 222.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate
Also Known As: 4-Nitrophenacyl thiocyanate, 2-(4-nitrophenyl)-2-oxoethyl thiocyanate, 1-(4-Nitrophenyl)-2-thiocyanatoethanone, 4-NITROPHENACYLTHIOCYANATE, [2-(4-nitrophenyl)-2-oxoethyl] thiocyanate
| Molecular Formula | C9H6N2O3S |
|---|---|
| Molecular Weight | 222.01 g/mol |
| LogP | 1.99178 |
| Topological Polar Surface Area | 84.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 222.00992 |
| Heavy Atoms | 15 |
| Complexity | 421.97876 |
Chemical Identifiers
| CAS Number | 6097-21-8 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)CSC#N)[N+](=O)[O-] |
Product Overview
2-(4-Nitrophenyl)-2-oxoethyl thiocyanate (CAS 6097-21-8), with molecular formula C9H6N2O3S and molecular weight 222.01 g/mol. IUPAC: [2-(4-nitrophenyl)-2-oxoethyl] thiocyanate.
Chemical Property Profile of 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate
Property Insights of 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate
The XLogP value of 1.99178 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate. The TPSA of 84.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate. Following Lipinski's Rule of Five, 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate has 0 hydrogen bond donor(s) and 5 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 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate?
The CAS number of 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate is 6097-21-8.
What is the molecular formula of 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate?
The molecular formula of 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate is C9H6N2O3S.
What is the molecular weight of 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate?
The molecular weight of 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate is 222.01 g/mol.
Where can I buy 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate?
You can request a quote for 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Nitrophenyl)-2-oxoethyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.