5-Fluoro-o-tolyl Isothiocyanate
TL;DR: 5-Fluoro-o-tolyl Isothiocyanate (CAS 175205-39-7) is a chemical compound with molecular formula C8H6FNS and molecular weight 167.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-fluoro-2-isothiocyanato-1-methylbenzene
Also Known As: 5-Fluoro-2-methylphenyl isothiocyanate, 4-Fluoro-2-isothiocyanato-1-methylbenzene, 2-methyl-5-fluorophenylisothiocyanate, 5-Fluoro-o-tolyl Isothiocyanate, 2-methyl-5-fluorophenyl isothiocyanate
| Molecular Formula | C8H6FNS |
|---|---|
| Molecular Weight | 167.02 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 167.0205 |
| Heavy Atoms | 11 |
| Complexity | 177.0 |
Chemical Identifiers
| CAS Number | 175205-39-7 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)F)N=C=S |
| InChIKey | QVCYTKXGZLOVFA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Fluoro-o-tolyl Isothiocyanate (CAS 175205-39-7), with molecular formula C8H6FNS and molecular weight 167.02 g/mol. IUPAC: 4-fluoro-2-isothiocyanato-1-methylbenzene.
Chemical Property Profile of 5-Fluoro-o-tolyl Isothiocyanate
Property Insights of 5-Fluoro-o-tolyl Isothiocyanate
The XLogP value of 3.8 indicates that 5-Fluoro-o-tolyl 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, 5-Fluoro-o-tolyl Isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Fluoro-o-tolyl Isothiocyanate has 0 hydrogen bond donor(s) and 3 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 5-Fluoro-o-tolyl Isothiocyanate?
The CAS number of 5-Fluoro-o-tolyl Isothiocyanate is 175205-39-7.
What is the molecular formula of 5-Fluoro-o-tolyl Isothiocyanate?
The molecular formula of 5-Fluoro-o-tolyl Isothiocyanate is C8H6FNS.
What is the molecular weight of 5-Fluoro-o-tolyl Isothiocyanate?
The molecular weight of 5-Fluoro-o-tolyl Isothiocyanate is 167.02 g/mol.
Where can I buy 5-Fluoro-o-tolyl Isothiocyanate?
You can request a quote for 5-Fluoro-o-tolyl Isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Fluoro-o-tolyl Isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 5-Fluoro-o-tolyl Isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.