3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate
TL;DR: 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate (CAS 1690-03-5) is a chemical compound with molecular formula C9H5ClN2O4 and molecular weight 239.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-chloro-4-cyano-6-nitrophenyl) acetate
Also Known As: 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate, 3-Chlor-5-nitro-4-acetoxybenzonitril, (2-chloro-4-cyano-6-nitrophenyl) acetate, 2-CHLORO-4-CYANO-6-NITROPHENYL ACETATE, Benzonitrile, 3-chloro-4 hydroxy-5-nitro-, acetate
| Molecular Formula | C9H5ClN2O4 |
|---|---|
| Molecular Weight | 239.99 g/mol |
| LogP | 2.04518 |
| Topological Polar Surface Area | 93.23 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 239.99379 |
| Heavy Atoms | 16 |
| Complexity | 506.96582 |
Chemical Identifiers
| CAS Number | 1690-03-5 |
|---|---|
| SMILES | CC(=O)OC1=C(C=C(C=C1Cl)C#N)[N+](=O)[O-] |
Product Overview
3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate (CAS 1690-03-5), with molecular formula C9H5ClN2O4 and molecular weight 239.99 g/mol. IUPAC: (2-chloro-4-cyano-6-nitrophenyl) acetate.
Chemical Property Profile of 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate
Property Insights of 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate
The XLogP value of 2.04518 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate. The TPSA of 93.23 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate. Following Lipinski's Rule of Five, 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate has 0 hydrogen bond donor(s) and 5 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 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate?
The CAS number of 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate is 1690-03-5.
What is the molecular formula of 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate?
The molecular formula of 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate is C9H5ClN2O4.
What is the molecular weight of 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate?
The molecular weight of 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate is 239.99 g/mol.
Where can I buy 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate?
You can request a quote for 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloro-4 hydroxy-5-nitrobenzonitrile acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.