Isocyanic Acid 4-Chloro-3-nitrophenyl Ester
TL;DR: Isocyanic Acid 4-Chloro-3-nitrophenyl Ester (CAS 40397-96-4) is a chemical compound with molecular formula C7H3ClN2O3 and molecular weight 197.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-chloro-4-isocyanato-2-nitrobenzene
Also Known As: 4-Chloro-3-nitrophenyl isocyanate, 1-Chloro-4-isocyanato-2-nitrobenzene, 4-Chloro-3-nitrophenylisocyanate, 3-nitro-4-chlorophenyl isocyanate, 4-chloro-3-nitrobenzenisocyanate
| Molecular Formula | C7H3ClN2O3 |
|---|---|
| Molecular Weight | 197.98 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 75.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 197.98322 |
| Heavy Atoms | 13 |
| Complexity | 247.0 |
Chemical Identifiers
| CAS Number | 40397-96-4 |
|---|---|
| SMILES | C1=CC(=C(C=C1N=C=O)[N+](=O)[O-])Cl |
| InChIKey | ZCPHLSPLEGBTCZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isocyanic Acid 4-Chloro-3-nitrophenyl Ester (CAS 40397-96-4), with molecular formula C7H3ClN2O3 and molecular weight 197.98 g/mol. IUPAC: 1-chloro-4-isocyanato-2-nitrobenzene.
Chemical Property Profile of Isocyanic Acid 4-Chloro-3-nitrophenyl Ester
Property Insights of Isocyanic Acid 4-Chloro-3-nitrophenyl Ester
The XLogP value of 3.1 indicates that Isocyanic Acid 4-Chloro-3-nitrophenyl Ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Isocyanic Acid 4-Chloro-3-nitrophenyl Ester. Following Lipinski's Rule of Five, Isocyanic Acid 4-Chloro-3-nitrophenyl Ester 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 Isocyanic Acid 4-Chloro-3-nitrophenyl Ester?
The CAS number of Isocyanic Acid 4-Chloro-3-nitrophenyl Ester is 40397-96-4.
What is the molecular formula of Isocyanic Acid 4-Chloro-3-nitrophenyl Ester?
The molecular formula of Isocyanic Acid 4-Chloro-3-nitrophenyl Ester is C7H3ClN2O3.
What is the molecular weight of Isocyanic Acid 4-Chloro-3-nitrophenyl Ester?
The molecular weight of Isocyanic Acid 4-Chloro-3-nitrophenyl Ester is 197.98 g/mol.
Where can I buy Isocyanic Acid 4-Chloro-3-nitrophenyl Ester?
You can request a quote for Isocyanic Acid 4-Chloro-3-nitrophenyl Ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isocyanic Acid 4-Chloro-3-nitrophenyl Ester?
Yes, KEHONG BIO provides custom synthesis services for Isocyanic Acid 4-Chloro-3-nitrophenyl Ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.