3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid
TL;DR: 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid (CAS 199679-38-4) is a chemical compound with molecular formula C9H6ClNO4 and molecular weight 227.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
Also Known As: 4-Chloro-3-nitrocinnamic acid, 3-(4-Chloro-3-nitrophenyl)acrylic acid, 4-chloro-3-nitro-cinnamic acid, 3-(4-chloro-3-nitrophenyl)prop-2-enoic acid, trans-4-Chloro-3-nitrocinnamic acid
| Molecular Formula | C9H6ClNO4 |
|---|---|
| Molecular Weight | 227.00 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 83.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 226.99854 |
| Heavy Atoms | 15 |
| Complexity | 286.0 |
Chemical Identifiers
| CAS Number | 199679-38-4 |
|---|---|
| SMILES | C1=CC(=C(C=C1C=CC(=O)O)[N+](=O)[O-])Cl |
| InChIKey | QBDALTIMHOITIU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid (CAS 199679-38-4), with molecular formula C9H6ClNO4 and molecular weight 227.00 g/mol. IUPAC: 3-(4-chloro-3-nitrophenyl)prop-2-enoic acid.
Chemical Property Profile of 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid
Property Insights of 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid. The TPSA of 83.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid. Following Lipinski's Rule of Five, 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid has 1 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 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid?
The CAS number of 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid is 199679-38-4.
What is the molecular formula of 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid?
The molecular formula of 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid is C9H6ClNO4.
What is the molecular weight of 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid?
The molecular weight of 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid is 227.00 g/mol.
Where can I buy 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid?
You can request a quote for 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(4-Chloro-3-nitro-phenyl)prop-2-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.