3-(Trifluoromethyl)aniline
TL;DR: 3-(Trifluoromethyl)aniline (CAS 98-16-8) is a chemical compound with molecular formula C7H6F3N and molecular weight 161.04523 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(trifluoromethyl)aniline
Also Known As: 3-(Trifluoromethyl)aniline, 3-Aminobenzotrifluoride, m-Aminobenzotrifluoride, 3-Trifluoromethylaniline, m-Abtf
Application Areas
Top 5 of 20 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H6F3N |
| Molecular Weight | 161.04523 g/mol |
| XLogP | 2.3 |
| Topological Polar Surface Area (TPSA) | 26.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 161.04523 Da |
| Heavy Atoms | 11 |
| Complexity | 132.0 |
| Melting Point | 37 °F (EPA, 1998) |
| Boiling Point | 369.5 °F at 764 mmHg (EPA, 1998) |
| Density | 1.303 at 59.9 °F (EPA, 1998) - Denser than water; will sink |
| Flash Point | 185 °F (NTP, 1992) |
| Vapor Pressure | 0.59 [mmHg] |
| Refractive Index | INDEX OF REFRACTION: 1.4787 @ 20 °C/D; MAX ABSORPTION (ALCOHOL): 296 NM (LOG E= 3.45) |
| Solubility | Slightly soluble (NTP, 1992) |
| SMILES | C1=CC(=CC(=C1)N)C(F)(F)F |
| InChIKey | VIUDTWATMPPKEL-UHFFFAOYSA-N |
Product Description
Applications: 3-(Trifluoromethyl)aniline is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
3-(Trifluoromethyl)aniline (CAS 98-16-8) is a heterocyclic building block with the molecular formula C7H6F3N and a molecular weight of 161.05 g/mol. Key physical properties include a density of 1.303 at 59.9 °F (EPA, 1998) - Denser than water; will sink g/cm³, a solubility: Slightly soluble (NTP, 1992). Synonyms include 3-(Trifluoromethyl)aniline and 3-Aminobenzotrifluoride.
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 3-(Trifluoromethyl)aniline
Property Insights of 3-(Trifluoromethyl)aniline
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Trifluoromethyl)aniline. With a topological polar surface area (TPSA) of 26.0 Ų, 3-(Trifluoromethyl)aniline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Trifluoromethyl)aniline has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3-(Trifluoromethyl)aniline?
The CAS number of 3-(Trifluoromethyl)aniline is 98-16-8.
What is the molecular formula of 3-(Trifluoromethyl)aniline?
The molecular formula of 3-(Trifluoromethyl)aniline is C7H6F3N.
What is the molecular weight of 3-(Trifluoromethyl)aniline?
The molecular weight of 3-(Trifluoromethyl)aniline is 161.04523 g/mol.
What are the applications of 3-(Trifluoromethyl)aniline?
3-(Trifluoromethyl)aniline is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item...
Where can I buy 3-(Trifluoromethyl)aniline?
You can request a quote for 3-(Trifluoromethyl)aniline directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-(Trifluoromethyl)aniline?
Yes, CoreyChem provides custom synthesis services for 3-(Trifluoromethyl)aniline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.