1-Chloro-4-(trifluoromethyl)benzene
TL;DR: 1-Chloro-4-(trifluoromethyl)benzene (CAS 98-56-6) 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-4-(trifluoromethyl)benzene
Also Known As: 4-Chlorobenzotrifluoride, p-Chlorobenzotrifluoride, 1-CHLORO-4-(TRIFLUOROMETHYL)BENZENE, PCBTF, para-Chlorobenzotrifluoride
Application Areas
Top 5 of 21 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H4ClF3 |
| Molecular Weight | 179.99536 g/mol |
| XLogP | 3.8 |
| 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 | 124.0 |
| Melting Point | -33 °F (NTP, 1992) |
| Boiling Point | 277 to 280 °F at 760 mmHg (NTP, 1992) |
| Density | 1.34 (NTP, 1992) - Denser than water; will sink |
| Flash Point | 117 °F (NTP, 1992) |
| Vapor Pressure | 1 mmHg at 32 °F ; 5 mmHg at 76.5 °F (NTP, 1992) |
| Refractive Index | Index of refraction = 1.4431 at 30 °C/D |
| Solubility | less than 1 mg/mL at 68 °F (NTP, 1992) |
| SMILES | C1=CC(=CC=C1C(F)(F)F)Cl |
| InChIKey | QULYNCCPRWKEMF-UHFFFAOYSA-N |
Product Description
Applications: 1-Chloro-4-(trifluoromethyl)benzene 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. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
1-Chloro-4-(trifluoromethyl)benzene (CAS 98-56-6) is a organic building block with the molecular formula C7H4ClF3 and a molecular weight of 180 g/mol. Key physical properties include a density of 1.34 (NTP, 1992) - Denser than water; will sink g/cm³, a solubility: less than 1 mg/mL at 68 °F (NTP, 1992). Synonyms include 4-Chlorobenzotrifluoride and p-Chlorobenzotrifluoride.
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 1-Chloro-4-(trifluoromethyl)benzene
Property Insights of 1-Chloro-4-(trifluoromethyl)benzene
The XLogP value of 3.8 indicates that 1-Chloro-4-(trifluoromethyl)benzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, 1-Chloro-4-(trifluoromethyl)benzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Chloro-4-(trifluoromethyl)benzene 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 1-Chloro-4-(trifluoromethyl)benzene?
The CAS number of 1-Chloro-4-(trifluoromethyl)benzene is 98-56-6.
What is the molecular formula of 1-Chloro-4-(trifluoromethyl)benzene?
The molecular formula of 1-Chloro-4-(trifluoromethyl)benzene is C7H4ClF3.
What is the molecular weight of 1-Chloro-4-(trifluoromethyl)benzene?
The molecular weight of 1-Chloro-4-(trifluoromethyl)benzene is 179.99536 g/mol.
What are the applications of 1-Chloro-4-(trifluoromethyl)benzene?
1-Chloro-4-(trifluoromethyl)benzene 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. Available from...
Where can I buy 1-Chloro-4-(trifluoromethyl)benzene?
You can request a quote for 1-Chloro-4-(trifluoromethyl)benzene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Chloro-4-(trifluoromethyl)benzene?
Yes, CoreyChem provides custom synthesis services for 1-Chloro-4-(trifluoromethyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.