5-Chloro-2-nitrocinnamic acid
TL;DR: 5-Chloro-2-nitrocinnamic acid (CAS 1081822-87-8) is a chemical compound with molecular formula C9H6ClNO4 and molecular weight 226.99854 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(E)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
Also Known As: 5-Chloro-2-nitrocinnamic acid, 2-Nitro-5-chlorocinnamic acid, 5-CHLORO-2-NITROCINNAMICACID, 3-(5-Chloro-2-nitrophenyl)acrylic acid, 3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
Technical Specifications
| Molecular Formula | C9H6ClNO4 |
| Molecular Weight | 226.99854 g/mol |
| XLogP | 2.3 |
| Topological Polar Surface Area (TPSA) | 83.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 226.99854 Da |
| Heavy Atoms | 15 |
| Complexity | 286.0 |
| SMILES | C1=CC(=C(C=C1Cl)/C=C/C(=O)O)[N+](=O)[O-] |
| InChIKey | PXHIUBAKYZFXKE-DAFODLJHSA-N |
Chemical Property Profile of 5-Chloro-2-nitrocinnamic acid
Property Insights of 5-Chloro-2-nitrocinnamic acid
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Chloro-2-nitrocinnamic acid. The TPSA of 83.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Chloro-2-nitrocinnamic acid. Following Lipinski's Rule of Five, 5-Chloro-2-nitrocinnamic 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
What is the CAS number of 5-Chloro-2-nitrocinnamic acid?
The CAS number of 5-Chloro-2-nitrocinnamic acid is 1081822-87-8.
What is the molecular formula of 5-Chloro-2-nitrocinnamic acid?
The molecular formula of 5-Chloro-2-nitrocinnamic acid is C9H6ClNO4.
What is the molecular weight of 5-Chloro-2-nitrocinnamic acid?
The molecular weight of 5-Chloro-2-nitrocinnamic acid is 226.99854 g/mol.
Where can I buy 5-Chloro-2-nitrocinnamic acid?
You can request a quote for 5-Chloro-2-nitrocinnamic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 5-Chloro-2-nitrocinnamic acid?
Yes, CoreyChem provides custom synthesis services for 5-Chloro-2-nitrocinnamic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.