4-Fluorobenzoyl isothiocyanate
TL;DR: 4-Fluorobenzoyl isothiocyanate (CAS 78225-74-8) is a chemical compound with molecular formula C8H4FNOS and molecular weight 181.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-fluorobenzoyl isothiocyanate
Also Known As: 4-fluorobenzoyl isothiocyanate, p-fluorobenzoyl isocyanate, 4-fluorobenzoylisothiocyanate, Benzoyl isothiocyanate, 4-fluoro-, 4-Fluoro-1-benzenecarbonyl isothiocyanate
| Molecular Formula | C8H4FNOS |
|---|---|
| Molecular Weight | 181.00 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 61.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 180.99976 |
| Heavy Atoms | 12 |
| Complexity | 217.0 |
Chemical Identifiers
| CAS Number | 78225-74-8 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)N=C=S)F |
| InChIKey | GZMSWUYBYCVYKI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Fluorobenzoyl isothiocyanate (CAS 78225-74-8), with molecular formula C8H4FNOS and molecular weight 181.00 g/mol. IUPAC: 4-fluorobenzoyl isothiocyanate.
Chemical Property Profile of 4-Fluorobenzoyl isothiocyanate
Property Insights of 4-Fluorobenzoyl isothiocyanate
The XLogP value of 3.3 indicates that 4-Fluorobenzoyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 61.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Fluorobenzoyl isothiocyanate. Following Lipinski's Rule of Five, 4-Fluorobenzoyl 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 4-Fluorobenzoyl isothiocyanate?
The CAS number of 4-Fluorobenzoyl isothiocyanate is 78225-74-8.
What is the molecular formula of 4-Fluorobenzoyl isothiocyanate?
The molecular formula of 4-Fluorobenzoyl isothiocyanate is C8H4FNOS.
What is the molecular weight of 4-Fluorobenzoyl isothiocyanate?
The molecular weight of 4-Fluorobenzoyl isothiocyanate is 181.00 g/mol.
Where can I buy 4-Fluorobenzoyl isothiocyanate?
You can request a quote for 4-Fluorobenzoyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Fluorobenzoyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Fluorobenzoyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.