alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene
TL;DR: alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene (CAS 6656-49-1) is a chemical compound with molecular formula C8H6F3NO2 and molecular weight 205.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methyl-1-nitro-3-(trifluoromethyl)benzene
Also Known As: 2-Methyl-3-nitrobenzotrifluoride, 2-methyl-1-nitro-3-(trifluoromethyl)benzene, wnr b1 cxfff, 2-nitro-6-trifluoromethyltoluene, 2-Nitro-6-(trifluoromethyl)toluene
| Molecular Formula | C8H6F3NO2 |
|---|---|
| Molecular Weight | 205.04 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 205.03506 |
| Heavy Atoms | 14 |
| Complexity | 224.0 |
Chemical Identifiers
| CAS Number | 6656-49-1 |
|---|---|
| SMILES | CC1=C(C=CC=C1[N+](=O)[O-])C(F)(F)F |
| InChIKey | KQUQBPVYIURTNZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene (CAS 6656-49-1), with molecular formula C8H6F3NO2 and molecular weight 205.04 g/mol. IUPAC: 2-methyl-1-nitro-3-(trifluoromethyl)benzene.
Chemical Property Profile of alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene
Property Insights of alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene
The XLogP value of 3.3 indicates that alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.8 Ų, alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene 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 alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene?
The CAS number of alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene is 6656-49-1.
What is the molecular formula of alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene?
The molecular formula of alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene is C8H6F3NO2.
What is the molecular weight of alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene?
The molecular weight of alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene is 205.04 g/mol.
Where can I buy alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene?
You can request a quote for alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene?
Yes, KEHONG BIO provides custom synthesis services for alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.