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Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
TL;DR: Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate (CAS 13544-05-3) is a chemical compound with molecular formula C11H7F3N2O4 and molecular weight 288.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
Also Known As: methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate, Maybridge1_004791, Methyl 2-cyano-2-(2-nitro-4-(trifluoromethyl)phenyl)acetate, I14-38209, Methyl cyano[2-nitro-4-(trifluoromethyl)phenyl]acetate
| Molecular Formula | C11H7F3N2O4 |
|---|---|
| Molecular Weight | 288.04 g/mol |
| LogP | 2.39378 |
| Topological Polar Surface Area | 93.23 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 288.0358 |
| Heavy Atoms | 20 |
| Complexity | 592.3115 |
Chemical Identifiers
| CAS Number | 13544-05-3 |
|---|---|
| SMILES | COC(=O)C(C#N)C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-] |
Product Overview
Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate (CAS 13544-05-3), with molecular formula C11H7F3N2O4 and molecular weight 288.04 g/mol. IUPAC: methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate.
Chemical Property Profile of Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
Property Insights of Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
The XLogP value of 2.39378 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate. The TPSA of 93.23 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate. Following Lipinski's Rule of Five, Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]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 Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
The CAS number of Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate is 13544-05-3.
What is the molecular formula of Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
The molecular formula of Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate is C11H7F3N2O4.
What is the molecular weight of Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
The molecular weight of Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate is 288.04 g/mol.
Where can I buy Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
You can request a quote for Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.