3-Fluorophenyl isothiocyanate
TL;DR: 3-Fluorophenyl isothiocyanate (CAS 404-72-8) is a chemical compound with molecular formula C7H4FNS and molecular weight 153.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-fluoro-3-isothiocyanatobenzene
Also Known As: 3-Fluorophenyl isothiocyanate, 1-Fluoro-3-isothiocyanatobenzene, Benzene, 1-fluoro-3-isothiocyanato-, m-Fluorophenyl isothiocyanate, 3-fluorophenylisothiocyanate
| Molecular Formula | C7H4FNS |
|---|---|
| Molecular Weight | 153.00 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 153.00485 |
| Heavy Atoms | 10 |
| Complexity | 154.0 |
Chemical Identifiers
| CAS Number | 404-72-8 |
|---|---|
| SMILES | C1=CC(=CC(=C1)F)N=C=S |
| InChIKey | HDBACITVPQEAGG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Fluorophenyl isothiocyanate (CAS 404-72-8), with molecular formula C7H4FNS and molecular weight 153.00 g/mol. IUPAC: 1-fluoro-3-isothiocyanatobenzene.
Chemical Property Profile of 3-Fluorophenyl isothiocyanate
Property Insights of 3-Fluorophenyl isothiocyanate
The XLogP value of 3.5 indicates that 3-Fluorophenyl 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, 3-Fluorophenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Fluorophenyl 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 3-Fluorophenyl isothiocyanate?
The CAS number of 3-Fluorophenyl isothiocyanate is 404-72-8.
What is the molecular formula of 3-Fluorophenyl isothiocyanate?
The molecular formula of 3-Fluorophenyl isothiocyanate is C7H4FNS.
What is the molecular weight of 3-Fluorophenyl isothiocyanate?
The molecular weight of 3-Fluorophenyl isothiocyanate is 153.00 g/mol.
Where can I buy 3-Fluorophenyl isothiocyanate?
You can request a quote for 3-Fluorophenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Fluorophenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Fluorophenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.