2-Fluoro-5-(trifluoromethyl)phenyl isocyanate
TL;DR: 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate (CAS 1071536-01-0) is a chemical compound with molecular formula C8H3F4NO and molecular weight 205.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
Also Known As: 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate, 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene, 2-Fluoro-5-(trifluoromethyl)phenylisocyanate, (S)-Cbz-Cyclohexylglycine, 4-METHYL-5-OCTANOL
| Molecular Formula | C8H3F4NO |
|---|---|
| Molecular Weight | 205.02 g/mol |
| LogP | 2.8118 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 205.01508 |
| Heavy Atoms | 14 |
| Complexity | 392.81802 |
Chemical Identifiers
| CAS Number | 1071536-01-0 |
|---|---|
| SMILES | C1=CC(=C(C=C1C(F)(F)F)N=C=O)F |
Product Overview
2-Fluoro-5-(trifluoromethyl)phenyl isocyanate (CAS 1071536-01-0), with molecular formula C8H3F4NO and molecular weight 205.02 g/mol. IUPAC: 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene.
Chemical Property Profile of 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate
Property Insights of 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate
The XLogP value of 2.8118 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate. With a topological polar surface area (TPSA) of 29.43 Ų, 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate has 0 hydrogen bond donor(s) and 2 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 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate?
The CAS number of 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate is 1071536-01-0.
What is the molecular formula of 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate?
The molecular formula of 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate is C8H3F4NO.
What is the molecular weight of 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate?
The molecular weight of 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate is 205.02 g/mol.
Where can I buy 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate?
You can request a quote for 2-Fluoro-5-(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 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.