4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene
TL;DR: 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene (CAS 121-17-5) is a chemical compound with molecular formula C7H3ClF3NO2 and molecular weight 224.98044 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-chloro-2-nitro-4-(trifluoromethyl)benzene
Also Known As: 4-CHLORO-3-NITROBENZOTRIFLUORIDE, 1-Chloro-2-nitro-4-(trifluoromethyl)benzene, 3-Nitro-4-chlorobenzotrifluoride, CMNT, MNT-Cl
Application Areas
Top 5 of 14 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H3ClF3NO2 |
| Molecular Weight | 224.98044 g/mol |
| XLogP | 2.8 |
| Topological Polar Surface Area (TPSA) | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 224.98044 Da |
| Heavy Atoms | 14 |
| Complexity | 228.0 |
| Melting Point | 27.5 °F (NTP, 1992) |
| Boiling Point | 432.7 °F at 760 mmHg (NTP, 1992) |
| Density | 1.542 at 59.9 °F (NTP, 1992) - Denser than water; will sink |
| Solubility | Insoluble (NTP, 1992) |
| SMILES | C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])Cl |
| InChIKey | TZGFQIXRVUHDLE-UHFFFAOYSA-N |
Product Description
Applications: 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as complex organic molecule assembly across discovery and process chemistry. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene (CAS 121-17-5) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
A heterocyclic building block supplied by CoreyChem, 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene (CAS 121-17-5) has the molecular formula C7H3ClF3NO2 and a molecular weight of 224.98 g/mol. Reported properties include a density of 1.542 at 59.9 °F (NTP, 1992) - Denser than water; will sink g/cm³, a solubility: Insoluble (NTP, 1992). It is also known as 4-CHLORO-3-NITROBENZOTRIFLUORIDE and 1-Chloro-2-nitro-4-(trifluoromethyl)benzene.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene
Property Insights of 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene. With a topological polar surface area (TPSA) of 45.8 Ų, 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene 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
What is the CAS number of 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene?
The CAS number of 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene is 121-17-5.
What is the molecular formula of 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene?
The molecular formula of 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene is C7H3ClF3NO2.
What is the molecular weight of 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene?
The molecular weight of 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene is 224.98044 g/mol.
What are the applications of 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene?
4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as complex organic molecule assembly across discovery and process chemistry. It commonly serves as a versatile building block for organic synthesis....
Where can I buy 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene?
You can request a quote for 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene?
Yes, CoreyChem provides custom synthesis services for 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.