Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
TL;DR: Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate (CAS 126541-89-7) is a chemical compound with molecular formula C9H6F3NO5 and molecular weight 265.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
Also Known As: methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate, benzoic acid, 3-hydroxy-2-nitro-4-(trifluoromethyl)-, methyl ester, RefChem:157480, InChI=1/C9H6F3NO5/c1-18-8(15)4-2-3-5(9(10,11)12)7(14)6(4)13(16)17/h2-3,14H,1H
| Molecular Formula | C9H6F3NO5 |
|---|---|
| Molecular Weight | 265.02 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 92.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 2 |
| Exact Mass | 265.0198 |
| Heavy Atoms | 18 |
| Complexity | 340.0 |
Chemical Identifiers
| CAS Number | 126541-89-7 |
|---|---|
| SMILES | COC(=O)C1=C(C(=C(C=C1)C(F)(F)F)O)[N+](=O)[O-] |
| InChIKey | WNBSOLVZYLJYAX-UHFFFAOYSA-N |
Product Overview
Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate (CAS 126541-89-7), with molecular formula C9H6F3NO5 and molecular weight 265.02 g/mol. IUPAC: methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate.
Chemical Property Profile of Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
Property Insights of Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate. The TPSA of 92.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate. Following Lipinski's Rule of Five, Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate has 1 hydrogen bond donor(s) and 8 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 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate?
The CAS number of Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate is 126541-89-7.
What is the molecular formula of Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate?
The molecular formula of Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate is C9H6F3NO5.
What is the molecular weight of Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate?
The molecular weight of Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate is 265.02 g/mol.
Where can I buy Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate?
You can request a quote for Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-hydroxy-2-nitro-4-(trifluoromethyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.