1-Chloro-2-isothiocyanato-4-nitrobenzene
TL;DR: 1-Chloro-2-isothiocyanato-4-nitrobenzene (CAS 57135-68-9) is a chemical compound with molecular formula C7H3ClN2O2S and molecular weight 213.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-chloro-2-isothiocyanato-4-nitrobenzene
Also Known As: 2-Chloro-5-nitrophenyl isothiocyanate, 1-Chloro-2-isothiocyanato-4-nitrobenzene, (Tribromovinyl)benzene, Benzene, 1-chloro-2-isothiocyanato-4-nitro-, 2-Chloro-5-nitrophenylisothiocyanate
| Molecular Formula | C7H3ClN2O2S |
|---|---|
| Molecular Weight | 213.96 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 90.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 213.96037 |
| Heavy Atoms | 13 |
| Complexity | 249.0 |
Chemical Identifiers
| CAS Number | 57135-68-9 |
|---|---|
| SMILES | C1=CC(=C(C=C1[N+](=O)[O-])N=C=S)Cl |
| InChIKey | QSSZYQDXSYYXKK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Chloro-2-isothiocyanato-4-nitrobenzene (CAS 57135-68-9), with molecular formula C7H3ClN2O2S and molecular weight 213.96 g/mol. IUPAC: 1-chloro-2-isothiocyanato-4-nitrobenzene.
Chemical Property Profile of 1-Chloro-2-isothiocyanato-4-nitrobenzene
Property Insights of 1-Chloro-2-isothiocyanato-4-nitrobenzene
The XLogP value of 3.9 indicates that 1-Chloro-2-isothiocyanato-4-nitrobenzene 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 1-Chloro-2-isothiocyanato-4-nitrobenzene. Following Lipinski's Rule of Five, 1-Chloro-2-isothiocyanato-4-nitrobenzene 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 1-Chloro-2-isothiocyanato-4-nitrobenzene?
The CAS number of 1-Chloro-2-isothiocyanato-4-nitrobenzene is 57135-68-9.
What is the molecular formula of 1-Chloro-2-isothiocyanato-4-nitrobenzene?
The molecular formula of 1-Chloro-2-isothiocyanato-4-nitrobenzene is C7H3ClN2O2S.
What is the molecular weight of 1-Chloro-2-isothiocyanato-4-nitrobenzene?
The molecular weight of 1-Chloro-2-isothiocyanato-4-nitrobenzene is 213.96 g/mol.
Where can I buy 1-Chloro-2-isothiocyanato-4-nitrobenzene?
You can request a quote for 1-Chloro-2-isothiocyanato-4-nitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Chloro-2-isothiocyanato-4-nitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Chloro-2-isothiocyanato-4-nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.