1-Chloro-4-isothiocyanato-2-nitrobenzene
TL;DR: 1-Chloro-4-isothiocyanato-2-nitrobenzene (CAS 127142-66-9) is a chemical compound with molecular formula C7H3ClN2O2S and molecular weight 213.96037 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-chloro-4-isothiocyanato-2-nitrobenzene
Also Known As: 4-Chloro-3-nitrophenyl isothiocyanate, 1-Chloro-4-isothiocyanato-2-nitrobenzene, Benzene, 1-chloro-4-isothiocyanato-2-nitro-, 4-chloro-3-nitrobenzenisothiocyanate, 4-chloro-3-nitrobenzeneisothiocyanate
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H3ClN2O2S |
| Molecular Weight | 213.96037 g/mol |
| XLogP | 3.7 |
| Topological Polar Surface Area (TPSA) | 90.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 213.96037 Da |
| Heavy Atoms | 13 |
| Complexity | 249.0 |
| SMILES | C1=CC(=C(C=C1N=C=S)[N+](=O)[O-])Cl |
| InChIKey | ZXGZBHIDSJXKLE-UHFFFAOYSA-N |
Chemical Property Profile of 1-Chloro-4-isothiocyanato-2-nitrobenzene
Property Insights of 1-Chloro-4-isothiocyanato-2-nitrobenzene
The XLogP value of 3.7 indicates that 1-Chloro-4-isothiocyanato-2-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-4-isothiocyanato-2-nitrobenzene. Following Lipinski's Rule of Five, 1-Chloro-4-isothiocyanato-2-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
What is the CAS number of 1-Chloro-4-isothiocyanato-2-nitrobenzene?
The CAS number of 1-Chloro-4-isothiocyanato-2-nitrobenzene is 127142-66-9.
What is the molecular formula of 1-Chloro-4-isothiocyanato-2-nitrobenzene?
The molecular formula of 1-Chloro-4-isothiocyanato-2-nitrobenzene is C7H3ClN2O2S.
What is the molecular weight of 1-Chloro-4-isothiocyanato-2-nitrobenzene?
The molecular weight of 1-Chloro-4-isothiocyanato-2-nitrobenzene is 213.96037 g/mol.
Where can I buy 1-Chloro-4-isothiocyanato-2-nitrobenzene?
You can request a quote for 1-Chloro-4-isothiocyanato-2-nitrobenzene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Chloro-4-isothiocyanato-2-nitrobenzene?
Yes, CoreyChem provides custom synthesis services for 1-Chloro-4-isothiocyanato-2-nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.