Butyl chloro(fluoro)nitroacetate
TL;DR: Butyl chloro(fluoro)nitroacetate (CAS 2414-02-0) is a chemical compound with molecular formula C6H9ClFNO4 and molecular weight 213.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 2-chloro-2-fluoro-2-nitroacetate
Also Known As: Butyl chlorofluoronitroacetate, butyl chloro(fluoro)nitroacetate, Butyl chloro(fluoro)(nitro)acetate, butyl 2-chloro-2-fluoro-2-nitroacetate, Acetic acid, chlorofluoronitro-, butyl ester
| Molecular Formula | C6H9ClFNO4 |
|---|---|
| Molecular Weight | 213.02 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 213.02042 |
| Heavy Atoms | 13 |
| Complexity | 207.0 |
Chemical Identifiers
| CAS Number | 2414-02-0 |
|---|---|
| SMILES | CCCCOC(=O)C([N+](=O)[O-])(F)Cl |
| InChIKey | OREZLWISHHKMKZ-UHFFFAOYSA-N |
Product Overview
Butyl chloro(fluoro)nitroacetate (CAS 2414-02-0), with molecular formula C6H9ClFNO4 and molecular weight 213.02 g/mol. IUPAC: butyl 2-chloro-2-fluoro-2-nitroacetate.
Chemical Property Profile of Butyl chloro(fluoro)nitroacetate
Property Insights of Butyl chloro(fluoro)nitroacetate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyl chloro(fluoro)nitroacetate. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Butyl chloro(fluoro)nitroacetate. Following Lipinski's Rule of Five, Butyl chloro(fluoro)nitroacetate 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 Butyl chloro(fluoro)nitroacetate?
The CAS number of Butyl chloro(fluoro)nitroacetate is 2414-02-0.
What is the molecular formula of Butyl chloro(fluoro)nitroacetate?
The molecular formula of Butyl chloro(fluoro)nitroacetate is C6H9ClFNO4.
What is the molecular weight of Butyl chloro(fluoro)nitroacetate?
The molecular weight of Butyl chloro(fluoro)nitroacetate is 213.02 g/mol.
Where can I buy Butyl chloro(fluoro)nitroacetate?
You can request a quote for Butyl chloro(fluoro)nitroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl chloro(fluoro)nitroacetate?
Yes, KEHONG BIO provides custom synthesis services for Butyl chloro(fluoro)nitroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.