m-(Trifluoromethyl)nitrobenzene
TL;DR: m-(Trifluoromethyl)nitrobenzene (CAS 98-46-4) is a chemical compound with molecular formula C7H4F3NO2 and molecular weight 191.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-nitro-3-(trifluoromethyl)benzene
Also Known As: 3-Nitrobenzotrifluoride, 1-Nitro-3-(trifluoromethyl)benzene, m-Nitrobenzotrifluoride, m-Nitrotrifluorotoluene, m-Nitrotrifluortoluol
| Molecular Formula | C7H4F3NO2 |
|---|---|
| Molecular Weight | 191.02 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 191.01941 |
| Heavy Atoms | 13 |
| Complexity | 199.0 |
| Melting Point | -2.4 °C |
| Boiling Point | 202.8 °C at 760 mmHg |
| Density | 1.437 at 15.5 °C |
| Solubility | Insoluble (NTP, 1992) |
| Flash Point | 101.1 °C |
| Vapor Pressure | 0.25 [mmHg] |
Chemical Identifiers
| CAS Number | 98-46-4 |
|---|---|
| SMILES | C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F |
| InChIKey | WHNAMGUAXHGCHH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
m-(Trifluoromethyl)nitrobenzene (CAS 98-46-4), with molecular formula C7H4F3NO2 and molecular weight 191.02 g/mol. IUPAC: 1-nitro-3-(trifluoromethyl)benzene.
Chemical Property Profile of m-(Trifluoromethyl)nitrobenzene
Property Insights of m-(Trifluoromethyl)nitrobenzene
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for m-(Trifluoromethyl)nitrobenzene. With a topological polar surface area (TPSA) of 45.8 Ų, m-(Trifluoromethyl)nitrobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, m-(Trifluoromethyl)nitrobenzene 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 m-(Trifluoromethyl)nitrobenzene?
The CAS number of m-(Trifluoromethyl)nitrobenzene is 98-46-4.
What is the molecular formula of m-(Trifluoromethyl)nitrobenzene?
The molecular formula of m-(Trifluoromethyl)nitrobenzene is C7H4F3NO2.
What is the molecular weight of m-(Trifluoromethyl)nitrobenzene?
The molecular weight of m-(Trifluoromethyl)nitrobenzene is 191.02 g/mol.
Where can I buy m-(Trifluoromethyl)nitrobenzene?
You can request a quote for m-(Trifluoromethyl)nitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for m-(Trifluoromethyl)nitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for m-(Trifluoromethyl)nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.