3,5-Bis(trifluoromethyl)phenyl isothiocyanate
TL;DR: 3,5-Bis(trifluoromethyl)phenyl isothiocyanate (CAS 3250-74-6) is a chemical compound with molecular formula C9H3F6NS and molecular weight 270.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-3,5-bis(trifluoromethyl)benzene
Also Known As: 3,5-Bis(trifluoromethyl)phenyl isothiocyanate, 1-isothiocyanato-3,5-bis(trifluoromethyl)benzene, 3,5-bis(trifluoromethyl)phenylisothiocyanate, Benzene, 1-isothiocyanato-3,5-bis(trifluoromethyl)-, 5-(3-Pyridyl)-1H-Tetrazole
| Molecular Formula | C9H3F6NS |
|---|---|
| Molecular Weight | 270.99 g/mol |
| LogP | 4.4585 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 270.98904 |
| Heavy Atoms | 17 |
| Complexity | 437.10492 |
Chemical Identifiers
| CAS Number | 3250-74-6 |
|---|---|
| SMILES | C1=C(C=C(C=C1C(F)(F)F)N=C=S)C(F)(F)F |
Product Overview
3,5-Bis(trifluoromethyl)phenyl isothiocyanate (CAS 3250-74-6), with molecular formula C9H3F6NS and molecular weight 270.99 g/mol. IUPAC: 1-isothiocyanato-3,5-bis(trifluoromethyl)benzene.
Chemical Property Profile of 3,5-Bis(trifluoromethyl)phenyl isothiocyanate
Property Insights of 3,5-Bis(trifluoromethyl)phenyl isothiocyanate
The XLogP value of 4.4585 indicates that 3,5-Bis(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, 3,5-Bis(trifluoromethyl)phenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,5-Bis(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 3,5-Bis(trifluoromethyl)phenyl isothiocyanate?
The CAS number of 3,5-Bis(trifluoromethyl)phenyl isothiocyanate is 3250-74-6.
What is the molecular formula of 3,5-Bis(trifluoromethyl)phenyl isothiocyanate?
The molecular formula of 3,5-Bis(trifluoromethyl)phenyl isothiocyanate is C9H3F6NS.
What is the molecular weight of 3,5-Bis(trifluoromethyl)phenyl isothiocyanate?
The molecular weight of 3,5-Bis(trifluoromethyl)phenyl isothiocyanate is 270.99 g/mol.
Where can I buy 3,5-Bis(trifluoromethyl)phenyl isothiocyanate?
You can request a quote for 3,5-Bis(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 3,5-Bis(trifluoromethyl)phenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3,5-Bis(trifluoromethyl)phenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.