1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene
TL;DR: 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene (CAS 327-78-6) 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-4-isocyanato-2-(trifluoromethyl)benzene
Also Known As: 4-Chloro-3-(trifluoromethyl)phenyl isocyanate, 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene, null, thyl-benzene, Regorafenib Impurity 17
| 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 | 327-78-6 |
|---|---|
| SMILES | C1=CC(=C(C=C1N=C=O)C(F)(F)F)Cl |
Product Overview
1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene (CAS 327-78-6), with molecular formula C8H3ClF3NO and molecular weight 220.99 g/mol. IUPAC: 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene.
Chemical Property Profile of 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene
Property Insights of 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene
The XLogP value of 3.3261 indicates that 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.43 Ų, 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene 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 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene?
The CAS number of 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene is 327-78-6.
What is the molecular formula of 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene?
The molecular formula of 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene is C8H3ClF3NO.
What is the molecular weight of 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene?
The molecular weight of 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene is 220.99 g/mol.
Where can I buy 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene?
You can request a quote for 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.