3-Chlorobenzotrifluoride
TL;DR: 3-Chlorobenzotrifluoride (CAS 98-15-7) is a chemical compound with molecular formula C7H4ClF3 and molecular weight 179.99536 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-chloro-3-(trifluoromethyl)benzene
Also Known As: 3-Chlorobenzotrifluoride, 1-Chloro-3-(trifluoromethyl)benzene, M-CHLOROBENZOTRIFLUORIDE, 3-chlorotrifluoromethylbenzene, 3-chlorotrifluorotoluene
Application Areas
Top 5 of 13 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H4ClF3 |
| Molecular Weight | 179.99536 g/mol |
| XLogP | 3.9 |
| Topological Polar Surface Area (TPSA) | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 179.99536 Da |
| Heavy Atoms | 11 |
| Complexity | 132.0 |
| Flash Point | 117 °F (NFPA, 2010) |
| SMILES | C1=CC(=CC(=C1)Cl)C(F)(F)F |
| InChIKey | YTCGOUNVIAWCMG-UHFFFAOYSA-N |
Product Description
Applications: 3-Chlorobenzotrifluoride is used in complex organic molecule assembly across discovery and process chemistry, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 3-Chlorobenzotrifluoride (CAS 98-15-7) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
3-Chlorobenzotrifluoride is a organic building block identified by CAS number 98-15-7 and the molecular formula C7H4ClF3 and a molecular weight of 180 g/mol. It is also known as 3-Chlorobenzotrifluoride and 1-Chloro-3-(trifluoromethyl)benzene.
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-Chlorobenzotrifluoride
Property Insights of 3-Chlorobenzotrifluoride
The XLogP value of 3.9 indicates that 3-Chlorobenzotrifluoride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, 3-Chlorobenzotrifluoride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chlorobenzotrifluoride has 0 hydrogen bond donor(s) and 3 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-Chlorobenzotrifluoride?
The CAS number of 3-Chlorobenzotrifluoride is 98-15-7.
What is the molecular formula of 3-Chlorobenzotrifluoride?
The molecular formula of 3-Chlorobenzotrifluoride is C7H4ClF3.
What is the molecular weight of 3-Chlorobenzotrifluoride?
The molecular weight of 3-Chlorobenzotrifluoride is 179.99536 g/mol.
What are the applications of 3-Chlorobenzotrifluoride?
3-Chlorobenzotrifluoride is used in complex organic molecule assembly across discovery and process chemistry, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies...
Where can I buy 3-Chlorobenzotrifluoride?
You can request a quote for 3-Chlorobenzotrifluoride directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Chlorobenzotrifluoride?
Yes, CoreyChem provides custom synthesis services for 3-Chlorobenzotrifluoride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.