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 190.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(trifluoromethyl)benzoic acid
Also Known As: 3-(Trifluoromethyl)benzoic acid, m-Trifluoromethylbenzoic acid, qvr cxfff, 3-Carboxybenzotrifluoride, 3-Trifluoromethylbenzoate
| Molecular Formula | C8H5F3O2 |
|---|---|
| Molecular Weight | 190.02 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 190.02417 |
| Heavy Atoms | 13 |
| Complexity | 200.0 |
Chemical Identifiers
| CAS Number | 454-92-2 |
|---|---|
| SMILES | C1=CC(=CC(=C1)C(F)(F)F)C(=O)O |
| InChIKey | FQXQBFUUVCDIRK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Trifluoromethyl)benzoic acid (CAS 454-92-2), with molecular formula C8H5F3O2 and molecular weight 190.02 g/mol. IUPAC: 3-(trifluoromethyl)benzoic acid.
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
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 190.02 g/mol.
Where can I buy 3-(Trifluoromethyl)benzoic acid?
You can request a quote for 3-(Trifluoromethyl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Trifluoromethyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(Trifluoromethyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.