4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate
TL;DR: 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate (CAS 351004-50-7) is a chemical compound with molecular formula C9H6F3NS and molecular weight 217.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isothiocyanato-1-methyl-2-(trifluoromethyl)benzene
Also Known As: 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate, 4-isothiocyanato-1-methyl-2-(trifluoromethyl)benzene, 3- -4-METHYLPHENYLISOT&, 2-(Naphthalen-1-ylaminomethyl)-phenol, 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate, 98%
| Molecular Formula | C9H6F3NS |
|---|---|
| Molecular Weight | 217.02 g/mol |
| LogP | 3.74812 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 217.0173 |
| Heavy Atoms | 14 |
| Complexity | 391.5338 |
Chemical Identifiers
| CAS Number | 351004-50-7 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)N=C=S)C(F)(F)F |
Product Overview
4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate (CAS 351004-50-7), with molecular formula C9H6F3NS and molecular weight 217.02 g/mol. IUPAC: 4-isothiocyanato-1-methyl-2-(trifluoromethyl)benzene.
Chemical Property Profile of 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate
Property Insights of 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate
The XLogP value of 3.74812 indicates that 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 12.36 Ų, 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate 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 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate?
The CAS number of 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate is 351004-50-7.
What is the molecular formula of 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate?
The molecular formula of 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate is C9H6F3NS.
What is the molecular weight of 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate?
The molecular weight of 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate is 217.02 g/mol.
Where can I buy 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate?
You can request a quote for 4-Methyl-3-(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 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.