4-Methoxy-2-nitrophenyl isothiocyanate
TL;DR: 4-Methoxy-2-nitrophenyl isothiocyanate (CAS 65738-69-4) is a chemical compound with molecular formula C8H6N2O3S and molecular weight 210.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-4-methoxy-2-nitrobenzene
Also Known As: 4-Methoxy-2-nitrophenyl isothiocyanate, 1-Isothiocyanato-4-methoxy-2-nitrobenzene, Esomeprazole Impurity 71, Benzene, 1-isothiocyanato-4-methoxy-2-nitro-, 2-Nitro-4-methoxiphenylisothiocyanat
| Molecular Formula | C8H6N2O3S |
|---|---|
| Molecular Weight | 210.01 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 99.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 210.00992 |
| Heavy Atoms | 14 |
| Complexity | 260.0 |
Chemical Identifiers
| CAS Number | 65738-69-4 |
|---|---|
| SMILES | COC1=CC(=C(C=C1)N=C=S)[N+](=O)[O-] |
| InChIKey | YVARXELMRLSEEG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methoxy-2-nitrophenyl isothiocyanate (CAS 65738-69-4), with molecular formula C8H6N2O3S and molecular weight 210.01 g/mol. IUPAC: 1-isothiocyanato-4-methoxy-2-nitrobenzene.
Chemical Property Profile of 4-Methoxy-2-nitrophenyl isothiocyanate
Property Insights of 4-Methoxy-2-nitrophenyl isothiocyanate
The XLogP value of 3.2 indicates that 4-Methoxy-2-nitrophenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Methoxy-2-nitrophenyl isothiocyanate. Following Lipinski's Rule of Five, 4-Methoxy-2-nitrophenyl isothiocyanate 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 4-Methoxy-2-nitrophenyl isothiocyanate?
The CAS number of 4-Methoxy-2-nitrophenyl isothiocyanate is 65738-69-4.
What is the molecular formula of 4-Methoxy-2-nitrophenyl isothiocyanate?
The molecular formula of 4-Methoxy-2-nitrophenyl isothiocyanate is C8H6N2O3S.
What is the molecular weight of 4-Methoxy-2-nitrophenyl isothiocyanate?
The molecular weight of 4-Methoxy-2-nitrophenyl isothiocyanate is 210.01 g/mol.
Where can I buy 4-Methoxy-2-nitrophenyl isothiocyanate?
You can request a quote for 4-Methoxy-2-nitrophenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methoxy-2-nitrophenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methoxy-2-nitrophenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.