P-Nitrobenzotrifluoride
TL;DR: P-Nitrobenzotrifluoride (CAS 402-54-0) is a chemical compound with molecular formula C7H4F3NO2 and molecular weight 191.01941 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-nitro-4-(trifluoromethyl)benzene
Also Known As: 4-Nitrobenzotrifluoride, 1-Nitro-4-(trifluoromethyl)benzene, p-Nitrobenzotrifluoride, Benzene, 1-nitro-4-(trifluoromethyl)-, nitrobenzotrifluoride
Application Areas
Top 5 of 10 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H4F3NO2 |
| Molecular Weight | 191.01941 g/mol |
| XLogP | 2.5 |
| Topological Polar Surface Area (TPSA) | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 191.01941 Da |
| Heavy Atoms | 13 |
| Complexity | 191.0 |
| SMILES | C1=CC(=CC=C1C(F)(F)F)[N+](=O)[O-] |
| InChIKey | XKYLCLMYQDFGKO-UHFFFAOYSA-N |
Product Description
Applications: P-Nitrobenzotrifluoride 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 P-Nitrobenzotrifluoride (CAS 402-54-0) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
P-Nitrobenzotrifluoride (CAS 402-54-0) is a heterocyclic building block with the molecular formula C7H4F3NO2 and a molecular weight of 191.02 g/mol. It is also known as 4-Nitrobenzotrifluoride and 1-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 P-Nitrobenzotrifluoride
Property Insights of P-Nitrobenzotrifluoride
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for P-Nitrobenzotrifluoride. With a topological polar surface area (TPSA) of 45.8 Ų, P-Nitrobenzotrifluoride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, P-Nitrobenzotrifluoride 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 P-Nitrobenzotrifluoride?
The CAS number of P-Nitrobenzotrifluoride is 402-54-0.
What is the molecular formula of P-Nitrobenzotrifluoride?
The molecular formula of P-Nitrobenzotrifluoride is C7H4F3NO2.
What is the molecular weight of P-Nitrobenzotrifluoride?
The molecular weight of P-Nitrobenzotrifluoride is 191.01941 g/mol.
What are the applications of P-Nitrobenzotrifluoride?
P-Nitrobenzotrifluoride 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...
Where can I buy P-Nitrobenzotrifluoride?
You can request a quote for P-Nitrobenzotrifluoride directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for P-Nitrobenzotrifluoride?
Yes, CoreyChem provides custom synthesis services for P-Nitrobenzotrifluoride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.