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 187.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyanato-3-(trifluoromethyl)benzene
Also Known As: 3-(Trifluoromethyl)phenyl isocyanate, 1-Isocyanato-3-(trifluoromethyl)benzene, none, Isocyanobenzotrifluoride, Benzene, 1-isocyanato-3-(trifluoromethyl)-
| Molecular Formula | C8H4F3NO |
|---|---|
| Molecular Weight | 187.02 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 187.0245 |
| Heavy Atoms | 13 |
| Complexity | 220.0 |
Chemical Identifiers
| CAS Number | 329-01-1 |
|---|---|
| SMILES | C1=CC(=CC(=C1)N=C=O)C(F)(F)F |
| InChIKey | SXJYSIBLFGQAND-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Trifluoromethyl)phenyl isocyanate (CAS 329-01-1), with molecular formula C8H4F3NO and molecular weight 187.02 g/mol. IUPAC: 1-isocyanato-3-(trifluoromethyl)benzene.
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
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 187.02 g/mol.
Where can I buy 3-(Trifluoromethyl)phenyl isocyanate?
You can request a quote for 3-(Trifluoromethyl)phenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Trifluoromethyl)phenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-(Trifluoromethyl)phenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.