3-(Trifluoromethyl)phenyl isocyanate
TL;DR: 3-(Trifluoromethyl)phenyl isocyanate (CAS 329-01-1) is a chemical compound with molecular formula C8H4F3NO and molecular weight 187.0245 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-isocyanato-3-(trifluoromethyl)benzene
Also Known As: 3-(Trifluoromethyl)phenyl isocyanate, 1-Isocyanato-3-(trifluoromethyl)benzene, none, Isocyanobenzotrifluoride, Benzene, 1-isocyanato-3-(trifluoromethyl)-
Application Areas
Top 5 of 16 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H4F3NO |
| Molecular Weight | 187.0245 g/mol |
| XLogP | 4.1 |
| Topological Polar Surface Area (TPSA) | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 187.0245 Da |
| Heavy Atoms | 13 |
| Complexity | 220.0 |
| SMILES | C1=CC(=CC(=C1)N=C=O)C(F)(F)F |
| InChIKey | SXJYSIBLFGQAND-UHFFFAOYSA-N |
Product Description
Applications: 3-(Trifluoromethyl)phenyl isocyanate 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)phenyl isocyanate (CAS 329-01-1) is a heterocyclic building block with the molecular formula C8H4F3NO and a molecular weight of 187.02 g/mol. Synonyms include 3-(Trifluoromethyl)phenyl isocyanate and 1-Isocyanato-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-(Trifluoromethyl)phenyl isocyanate
Property Insights of 3-(Trifluoromethyl)phenyl isocyanate
The XLogP value of 4.1 indicates that 3-(Trifluoromethyl)phenyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, 3-(Trifluoromethyl)phenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Trifluoromethyl)phenyl isocyanate has 0 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)phenyl isocyanate?
The CAS number of 3-(Trifluoromethyl)phenyl isocyanate is 329-01-1.
What is the molecular formula of 3-(Trifluoromethyl)phenyl isocyanate?
The molecular formula of 3-(Trifluoromethyl)phenyl isocyanate is C8H4F3NO.
What is the molecular weight of 3-(Trifluoromethyl)phenyl isocyanate?
The molecular weight of 3-(Trifluoromethyl)phenyl isocyanate is 187.0245 g/mol.
What are the applications of 3-(Trifluoromethyl)phenyl isocyanate?
3-(Trifluoromethyl)phenyl isocyanate 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...
Where can I buy 3-(Trifluoromethyl)phenyl isocyanate?
You can request a quote for 3-(Trifluoromethyl)phenyl isocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-(Trifluoromethyl)phenyl isocyanate?
Yes, CoreyChem provides custom synthesis services for 3-(Trifluoromethyl)phenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.