2-Chloro-6-(trifluoromethyl)phenyl isocyanate
TL;DR: 2-Chloro-6-(trifluoromethyl)phenyl isocyanate (CAS 16583-76-9) is a chemical compound with molecular formula C8H3ClF3NO and molecular weight 220.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-chloro-2-isocyanato-3-(trifluoromethyl)benzene
Also Known As: 2-Chloro-6-(trifluoromethyl)phenyl isocyanate, 1-chloro-2-isocyanato-3-(trifluoromethyl)benzene, Regorafenib Impurity 87, Benzene, chloroisocyanato(trifluoromethyl)-, 2-chloro-6-trifluoromethylphenyl isocyanate
| Molecular Formula | C8H3ClF3NO |
|---|---|
| Molecular Weight | 220.99 g/mol |
| LogP | 3.3261 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 220.98552 |
| Heavy Atoms | 14 |
| Complexity | 396.06314 |
Chemical Identifiers
| CAS Number | 16583-76-9 |
|---|---|
| SMILES | C1=CC(=C(C(=C1)Cl)N=C=O)C(F)(F)F |
Product Overview
2-Chloro-6-(trifluoromethyl)phenyl isocyanate (CAS 16583-76-9), with molecular formula C8H3ClF3NO and molecular weight 220.99 g/mol. IUPAC: 1-chloro-2-isocyanato-3-(trifluoromethyl)benzene.
Chemical Property Profile of 2-Chloro-6-(trifluoromethyl)phenyl isocyanate
Property Insights of 2-Chloro-6-(trifluoromethyl)phenyl isocyanate
The XLogP value of 3.3261 indicates that 2-Chloro-6-(trifluoromethyl)phenyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.43 Ų, 2-Chloro-6-(trifluoromethyl)phenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloro-6-(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-Chloro-6-(trifluoromethyl)phenyl isocyanate?
The CAS number of 2-Chloro-6-(trifluoromethyl)phenyl isocyanate is 16583-76-9.
What is the molecular formula of 2-Chloro-6-(trifluoromethyl)phenyl isocyanate?
The molecular formula of 2-Chloro-6-(trifluoromethyl)phenyl isocyanate is C8H3ClF3NO.
What is the molecular weight of 2-Chloro-6-(trifluoromethyl)phenyl isocyanate?
The molecular weight of 2-Chloro-6-(trifluoromethyl)phenyl isocyanate is 220.99 g/mol.
Where can I buy 2-Chloro-6-(trifluoromethyl)phenyl isocyanate?
You can request a quote for 2-Chloro-6-(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-Chloro-6-(trifluoromethyl)phenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Chloro-6-(trifluoromethyl)phenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.