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 224.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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
| Molecular Formula | C7H3ClF3NO2 |
|---|---|
| Molecular Weight | 224.98 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 224.98044 |
| Heavy Atoms | 14 |
| Complexity | 228.0 |
| Melting Point | -2.5 °C |
| Boiling Point | 222.6 °C at 760 mmHg |
| Density | 1.542 at 15.5 °C |
| Solubility | Insoluble (NTP, 1992) |
Chemical Identifiers
| CAS Number | 121-17-5 |
|---|---|
| SMILES | C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])Cl |
| InChIKey | TZGFQIXRVUHDLE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene (CAS 121-17-5), with molecular formula C7H3ClF3NO2 and molecular weight 224.98 g/mol. IUPAC: 1-chloro-2-nitro-4-(trifluoromethyl)benzene.
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
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 224.98 g/mol.
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 KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene?
Yes, KEHONG BIO 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.