Benzene, 1-isothiocyanato-4-nitro-
TL;DR: Benzene, 1-isothiocyanato-4-nitro- (CAS 2131-61-5) 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-4-nitrobenzene
Also Known As: 4-Nitrophenyl isothiocyanate, 4-Nitrophenylisothiocyanate, 1-Isothiocyanato-4-nitrobenzene, null, p-Nitrophenyl isothiocyanate
| Molecular Formula | C7H4N2O2S |
|---|---|
| Molecular Weight | 180.00 g/mol |
| LogP | 3.6 |
| 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 | 212.0 |
Chemical Identifiers
| CAS Number | 2131-61-5 |
|---|---|
| SMILES | C1=CC(=CC=C1N=C=S)[N+](=O)[O-] |
| InChIKey | NXHSSIGRWJENBH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzene, 1-isothiocyanato-4-nitro- (CAS 2131-61-5), with molecular formula C7H4N2O2S and molecular weight 180.00 g/mol. IUPAC: 1-isothiocyanato-4-nitrobenzene.
Chemical Property Profile of Benzene, 1-isothiocyanato-4-nitro-
Property Insights of Benzene, 1-isothiocyanato-4-nitro-
The XLogP value of 3.6 indicates that Benzene, 1-isothiocyanato-4-nitro- 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 Benzene, 1-isothiocyanato-4-nitro-. Following Lipinski's Rule of Five, Benzene, 1-isothiocyanato-4-nitro- 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 Benzene, 1-isothiocyanato-4-nitro-?
The CAS number of Benzene, 1-isothiocyanato-4-nitro- is 2131-61-5.
What is the molecular formula of Benzene, 1-isothiocyanato-4-nitro-?
The molecular formula of Benzene, 1-isothiocyanato-4-nitro- is C7H4N2O2S.
What is the molecular weight of Benzene, 1-isothiocyanato-4-nitro-?
The molecular weight of Benzene, 1-isothiocyanato-4-nitro- is 180.00 g/mol.
Where can I buy Benzene, 1-isothiocyanato-4-nitro-?
You can request a quote for Benzene, 1-isothiocyanato-4-nitro- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, 1-isothiocyanato-4-nitro-?
Yes, KEHONG BIO provides custom synthesis services for Benzene, 1-isothiocyanato-4-nitro- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.