2-Nitro-4-(trifluoromethyl)benzeneacetonitrile
TL;DR: 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile (CAS 13544-06-4) is a chemical compound with molecular formula C9H5F3N2O2 and molecular weight 230.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
Also Known As: 2-(2-Nitro-4-(trifluoromethyl)phenyl)acetonitrile, 2-Nitro-4-(trifluoromethyl)phenylacetonitrile, 2-[2-nitro-4-(trifluoromethyl)phenyl]acetonitrile, 6328AA, Benzeneacetonitrile, 2-nitro-4-(trifluoromethyl)-
| Molecular Formula | C9H5F3N2O2 |
|---|---|
| Molecular Weight | 230.03 g/mol |
| LogP | 2.67968 |
| Topological Polar Surface Area | 66.93 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 230.03032 |
| Heavy Atoms | 16 |
| Complexity | 462.8024 |
Chemical Identifiers
| CAS Number | 13544-06-4 |
|---|---|
| SMILES | C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])CC#N |
Product Overview
2-Nitro-4-(trifluoromethyl)benzeneacetonitrile (CAS 13544-06-4), with molecular formula C9H5F3N2O2 and molecular weight 230.03 g/mol. IUPAC: 2-[2-nitro-4-(trifluoromethyl)phenyl]acetonitrile.
Chemical Property Profile of 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile
Property Insights of 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile
The XLogP value of 2.67968 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile. The TPSA of 66.93 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile. Following Lipinski's Rule of Five, 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile has 0 hydrogen bond donor(s) and 3 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 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile?
The CAS number of 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile is 13544-06-4.
What is the molecular formula of 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile?
The molecular formula of 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile is C9H5F3N2O2.
What is the molecular weight of 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile?
The molecular weight of 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile is 230.03 g/mol.
Where can I buy 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile?
You can request a quote for 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.