1-Isocyano-2-nitro-4-(trifluoromethyl)benzene
TL;DR: 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene (CAS 1029634-07-8) is a chemical compound with molecular formula C8H3F3N2O2 and molecular weight 216.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyano-2-nitro-4-(trifluoromethyl)benzene
Also Known As: 1-isocyano-2-nitro-4-(trifluoromethyl)benzene
| Molecular Formula | C8H3F3N2O2 |
|---|---|
| Molecular Weight | 216.01 g/mol |
| LogP | 3.16439 |
| Topological Polar Surface Area | 47.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 216.01466 |
| Heavy Atoms | 15 |
| Complexity | 448.18048 |
Chemical Identifiers
| CAS Number | 1029634-07-8 |
|---|---|
| SMILES | [C-]#[N+]C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-] |
Product Overview
1-Isocyano-2-nitro-4-(trifluoromethyl)benzene (CAS 1029634-07-8), with molecular formula C8H3F3N2O2 and molecular weight 216.01 g/mol. IUPAC: 1-isocyano-2-nitro-4-(trifluoromethyl)benzene.
Chemical Property Profile of 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene
Property Insights of 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene
The XLogP value of 3.16439 indicates that 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 47.5 Ų, 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene has 0 hydrogen bond donor(s) and 2 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 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene?
The CAS number of 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene is 1029634-07-8.
What is the molecular formula of 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene?
The molecular formula of 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene is C8H3F3N2O2.
What is the molecular weight of 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene?
The molecular weight of 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene is 216.01 g/mol.
Where can I buy 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene?
You can request a quote for 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Isocyano-2-nitro-4-(trifluoromethyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.