4-(Trifluoromethyl)phenyl isocyanate
TL;DR: 4-(Trifluoromethyl)phenyl isocyanate (CAS 1548-13-6) 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-4-(trifluoromethyl)benzene
Also Known As: 4-(Trifluoromethyl)phenyl isocyanate, 1-isocyanato-4-(trifluoromethyl)benzene, 4-(Trifluoromethyl)phenylisocyanate, 4-Isocyanatobenzotrifluoride, 4-Trifluoromethylphenyl isocyanate
Application Areas
Top 5 of 15 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H4F3NO |
| Molecular Weight | 187.0245 g/mol |
| XLogP | 3.6 |
| 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 | 212.0 |
| SMILES | C1=CC(=CC=C1C(F)(F)F)N=C=O |
| InChIKey | QZTWVDCKDWZCLV-UHFFFAOYSA-N |
Chemical Property Profile of 4-(Trifluoromethyl)phenyl isocyanate
Property Insights of 4-(Trifluoromethyl)phenyl isocyanate
The XLogP value of 3.6 indicates that 4-(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, 4-(Trifluoromethyl)phenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(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 4-(Trifluoromethyl)phenyl isocyanate?
The CAS number of 4-(Trifluoromethyl)phenyl isocyanate is 1548-13-6.
What is the molecular formula of 4-(Trifluoromethyl)phenyl isocyanate?
The molecular formula of 4-(Trifluoromethyl)phenyl isocyanate is C8H4F3NO.
What is the molecular weight of 4-(Trifluoromethyl)phenyl isocyanate?
The molecular weight of 4-(Trifluoromethyl)phenyl isocyanate is 187.0245 g/mol.
Where can I buy 4-(Trifluoromethyl)phenyl isocyanate?
You can request a quote for 4-(Trifluoromethyl)phenyl isocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-(Trifluoromethyl)phenyl isocyanate?
Yes, CoreyChem provides custom synthesis services for 4-(Trifluoromethyl)phenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.