2-(Trifluoromethyl)phenyl isothiocyanate
TL;DR: 2-(Trifluoromethyl)phenyl isothiocyanate (CAS 17539-24-1) is a chemical compound with molecular formula C8H4F3NS and molecular weight 203.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-2-(trifluoromethyl)benzene
Also Known As: 2-(Trifluoromethyl)phenyl isothiocyanate, 1-isothiocyanato-2-(trifluoromethyl)benzene, myristylmyristate, 2-(Isopropylamino)ethanol, Intermediates-ZCF02298
| Molecular Formula | C8H4F3NS |
|---|---|
| Molecular Weight | 203.00 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 203.00165 |
| Heavy Atoms | 13 |
| Complexity | 220.0 |
Chemical Identifiers
| CAS Number | 17539-24-1 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C(F)(F)F)N=C=S |
| InChIKey | FCEKLQPJGXIQRY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(Trifluoromethyl)phenyl isothiocyanate (CAS 17539-24-1), with molecular formula C8H4F3NS and molecular weight 203.00 g/mol. IUPAC: 1-isothiocyanato-2-(trifluoromethyl)benzene.
Chemical Property Profile of 2-(Trifluoromethyl)phenyl isothiocyanate
Property Insights of 2-(Trifluoromethyl)phenyl isothiocyanate
The XLogP value of 4.2 indicates that 2-(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-(Trifluoromethyl)phenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(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-(Trifluoromethyl)phenyl isothiocyanate?
The CAS number of 2-(Trifluoromethyl)phenyl isothiocyanate is 17539-24-1.
What is the molecular formula of 2-(Trifluoromethyl)phenyl isothiocyanate?
The molecular formula of 2-(Trifluoromethyl)phenyl isothiocyanate is C8H4F3NS.
What is the molecular weight of 2-(Trifluoromethyl)phenyl isothiocyanate?
The molecular weight of 2-(Trifluoromethyl)phenyl isothiocyanate is 203.00 g/mol.
Where can I buy 2-(Trifluoromethyl)phenyl isothiocyanate?
You can request a quote for 2-(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-(Trifluoromethyl)phenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-(Trifluoromethyl)phenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.