2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene
TL;DR: 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene (CAS 175205-38-6) 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.
2-chloro-1-isothiocyanato-4-(trifluoromethyl)benzene
Also Known As: 2-chloro-1-isothiocyanato-4-(trifluoromethyl)benzene, 2-Chloro-4-(trifluoromethyl)phenyl isothiocyanate, 4-Allylthiosemicarbazide, 2-chloro-4-(trifluoromethyl)phenylisothiocyanate, 2-Chloro-4-trifluoromethylphenyl isothiocyanate
| Molecular Formula | C8H3ClF3NS |
|---|---|
| Molecular Weight | 236.96 g/mol |
| LogP | 4.0931 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 236.96268 |
| Heavy Atoms | 14 |
| Complexity | 396.06314 |
Chemical Identifiers
| CAS Number | 175205-38-6 |
|---|---|
| SMILES | C1=CC(=C(C=C1C(F)(F)F)Cl)N=C=S |
Product Overview
2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene (CAS 175205-38-6), with molecular formula C8H3ClF3NS and molecular weight 236.96 g/mol. IUPAC: 2-chloro-1-isothiocyanato-4-(trifluoromethyl)benzene.
Chemical Property Profile of 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene
Property Insights of 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene
The XLogP value of 4.0931 indicates that 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 12.36 Ų, 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloro-1-isothiocyanato-4-(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 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene?
The CAS number of 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene is 175205-38-6.
What is the molecular formula of 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene?
The molecular formula of 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene is C8H3ClF3NS.
What is the molecular weight of 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene?
The molecular weight of 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene is 236.96 g/mol.
Where can I buy 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene?
You can request a quote for 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene?
Yes, KEHONG BIO provides custom synthesis services for 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.