2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate
TL;DR: 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate (CAS 23165-49-3) is a chemical compound with molecular formula C8H3ClF3NS and molecular weight 236.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene
Also Known As: 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate, 1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene, 2-chloro-5-(trifluoromethyl)phenylisothiocyanate, Benzene, 1-chloro-2-isothiocyanato-4-(trifluoromethyl)-, AKOS JY2079849
| Molecular Formula | C8H3ClF3NS |
|---|---|
| Molecular Weight | 236.96 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 236.96268 |
| Heavy Atoms | 14 |
| Complexity | 249.0 |
Chemical Identifiers
| CAS Number | 23165-49-3 |
|---|---|
| SMILES | C1=CC(=C(C=C1C(F)(F)F)N=C=S)Cl |
| InChIKey | KHTMKXDMVYHDSY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate (CAS 23165-49-3), with molecular formula C8H3ClF3NS and molecular weight 236.96 g/mol. IUPAC: 1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene.
Chemical Property Profile of 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate
Property Insights of 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate
The XLogP value of 4.8 indicates that 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate 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 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate?
The CAS number of 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate is 23165-49-3.
What is the molecular formula of 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate?
The molecular formula of 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate is C8H3ClF3NS.
What is the molecular weight of 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate?
The molecular weight of 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate is 236.96 g/mol.
Where can I buy 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate?
You can request a quote for 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.