2-Nitrophenyl isothiocyanate
TL;DR: 2-Nitrophenyl isothiocyanate (CAS 28518-95-8) 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.
1-isothiocyanato-2-nitrobenzene
Also Known As: 2-Nitrophenyl isothiocyanate, 1-Isothiocyanato-2-nitrobenzene, Benzene, isothiocyanatonitro-, 2-Nitrophenylisocyanate, 2-Nitrophenyl isocyanate
| Molecular Formula | C7H4N2O2S |
|---|---|
| Molecular Weight | 180.00 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 90.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 179.99934 |
| Heavy Atoms | 12 |
| Complexity | 220.0 |
Chemical Identifiers
| CAS Number | 28518-95-8 |
|---|---|
| SMILES | C1=CC=C(C(=C1)N=C=S)[N+](=O)[O-] |
| InChIKey | CBWJHIXSVFDERH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Nitrophenyl isothiocyanate (CAS 28518-95-8), with molecular formula C7H4N2O2S and molecular weight 180.00 g/mol. IUPAC: 1-isothiocyanato-2-nitrobenzene.
Chemical Property Profile of 2-Nitrophenyl isothiocyanate
Property Insights of 2-Nitrophenyl isothiocyanate
The XLogP value of 3.2 indicates that 2-Nitrophenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Nitrophenyl isothiocyanate. Following Lipinski's Rule of Five, 2-Nitrophenyl isothiocyanate 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 2-Nitrophenyl isothiocyanate?
The CAS number of 2-Nitrophenyl isothiocyanate is 28518-95-8.
What is the molecular formula of 2-Nitrophenyl isothiocyanate?
The molecular formula of 2-Nitrophenyl isothiocyanate is C7H4N2O2S.
What is the molecular weight of 2-Nitrophenyl isothiocyanate?
The molecular weight of 2-Nitrophenyl isothiocyanate is 180.00 g/mol.
Where can I buy 2-Nitrophenyl isothiocyanate?
You can request a quote for 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 2-Nitrophenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Nitrophenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.