3-(Trifluoromethyl)benzoic acid
TL;DR: 3-(Trifluoromethyl)benzoic acid (CAS 454-92-2) is a chemical compound with molecular formula C8H5F3O2 and molecular weight 190.02417 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(trifluoromethyl)benzoic acid
Also Known As: 3-(Trifluoromethyl)benzoic acid, m-Trifluoromethylbenzoic acid, qvr cxfff, 3-Carboxybenzotrifluoride, 3-Trifluoromethylbenzoate
Application Areas
Top 5 of 16 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H5F3O2 |
| Molecular Weight | 190.02417 g/mol |
| XLogP | 3.0 |
| Topological Polar Surface Area (TPSA) | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 190.02417 Da |
| Heavy Atoms | 13 |
| Complexity | 200.0 |
| SMILES | C1=CC(=CC(=C1)C(F)(F)F)C(=O)O |
| InChIKey | FQXQBFUUVCDIRK-UHFFFAOYSA-N |
Product Description
Applications: 3-(Trifluoromethyl)benzoic acid 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. CoreyChem supplies 3-(Trifluoromethyl)benzoic acid (CAS 454-92-2) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
3-(Trifluoromethyl)benzoic acid is a heterocyclic building block identified by CAS number 454-92-2 and the molecular formula C8H5F3O2 and a molecular weight of 190.02 g/mol. It is also known as 3-(Trifluoromethyl)benzoic acid and m-Trifluoromethylbenzoic acid.
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)benzoic acid
Property Insights of 3-(Trifluoromethyl)benzoic acid
The XLogP value of 3.0 indicates that 3-(Trifluoromethyl)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.3 Ų, 3-(Trifluoromethyl)benzoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Trifluoromethyl)benzoic acid has 1 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 3-(Trifluoromethyl)benzoic acid?
The CAS number of 3-(Trifluoromethyl)benzoic acid is 454-92-2.
What is the molecular formula of 3-(Trifluoromethyl)benzoic acid?
The molecular formula of 3-(Trifluoromethyl)benzoic acid is C8H5F3O2.
What is the molecular weight of 3-(Trifluoromethyl)benzoic acid?
The molecular weight of 3-(Trifluoromethyl)benzoic acid is 190.02417 g/mol.
What are the applications of 3-(Trifluoromethyl)benzoic acid?
3-(Trifluoromethyl)benzoic acid 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. CoreyChem supplies...
Where can I buy 3-(Trifluoromethyl)benzoic acid?
You can request a quote for 3-(Trifluoromethyl)benzoic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-(Trifluoromethyl)benzoic acid?
Yes, CoreyChem provides custom synthesis services for 3-(Trifluoromethyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.