3-Fluorophenyl isothiocyanate
TL;DR: 3-Fluorophenyl isothiocyanate (CAS 404-72-8) is a chemical compound with molecular formula C7H4FNS and molecular weight 153.00485 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-fluoro-3-isothiocyanatobenzene
Also Known As: 3-Fluorophenyl isothiocyanate, 1-Fluoro-3-isothiocyanatobenzene, Benzene, 1-fluoro-3-isothiocyanato-, m-Fluorophenyl isothiocyanate, 3-fluorophenylisothiocyanate
Application Areas
Top 5 of 10 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H4FNS |
| Molecular Weight | 153.00485 g/mol |
| XLogP | 3.5 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 153.00485 Da |
| Heavy Atoms | 10 |
| Complexity | 154.0 |
| SMILES | C1=CC(=CC(=C1)F)N=C=S |
| InChIKey | HDBACITVPQEAGG-UHFFFAOYSA-N |
Product Description
Applications: 3-Fluorophenyl isothiocyanate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
A heterocyclic building block supplied by CoreyChem, 3-Fluorophenyl isothiocyanate (CAS 404-72-8) has the molecular formula C7H4FNS and a molecular weight of 153 g/mol. Synonyms include 3-Fluorophenyl isothiocyanate and 1-Fluoro-3-isothiocyanatobenzene.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
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
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 153.00485 g/mol.
What are the applications of 3-Fluorophenyl isothiocyanate?
3-Fluorophenyl isothiocyanate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog...
Where can I buy 3-Fluorophenyl isothiocyanate?
You can request a quote for 3-Fluorophenyl isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Fluorophenyl isothiocyanate?
Yes, CoreyChem provides custom synthesis services for 3-Fluorophenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.