alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene
TL;DR: alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene (CAS 401-99-0) is a chemical compound with molecular formula C7H3F3N2O4 and molecular weight 236.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dinitro-5-(trifluoromethyl)benzene
Also Known As: 3,5-Dinitrobenzotrifluoride, 1,3-dinitro-5-(trifluoromethyl)benzene, Benzene, 1,3-dinitro-5-(trifluoromethyl)-, 4-Nitrophenyl phenyl sulfide, 3, 5-Dinitrotrifluorotoluene
| Molecular Formula | C7H3F3N2O4 |
|---|---|
| Molecular Weight | 236.00 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 91.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 0 |
| Exact Mass | 236.00449 |
| Heavy Atoms | 16 |
| Complexity | 273.0 |
Chemical Identifiers
| CAS Number | 401-99-0 |
|---|---|
| SMILES | C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F |
| InChIKey | QZADIXWDDVQVKM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene (CAS 401-99-0), with molecular formula C7H3F3N2O4 and molecular weight 236.00 g/mol. IUPAC: 1,3-dinitro-5-(trifluoromethyl)benzene.
Chemical Property Profile of alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene
Property Insights of alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene. The TPSA of 91.6 Ų falls within the moderate polarity range, balancing permeability and solubility for alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene. Following Lipinski's Rule of Five, alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene has 0 hydrogen bond donor(s) and 7 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-3,5-dinitrotoluene?
The CAS number of alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene is 401-99-0.
What is the molecular formula of alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene?
The molecular formula of alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene is C7H3F3N2O4.
What is the molecular weight of alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene?
The molecular weight of alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene is 236.00 g/mol.
Where can I buy alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene?
You can request a quote for alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene 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-3,5-dinitrotoluene?
Yes, KEHONG BIO provides custom synthesis services for alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.