p-Fluorobenzyl isothiocyanate
TL;DR: p-Fluorobenzyl isothiocyanate (CAS 2740-88-7) 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.
1-fluoro-4-(isothiocyanatomethyl)benzene
Also Known As: 4-Fluorobenzyl isothiocyanate, 4-Fluorobenzylisothiocyanate, 1-Fluoro-4-(isothiocyanatomethyl)benzene, p-Fluorobenzyl isothiocyanate, 2-bromoethylisocyanate
| Molecular Formula | C8H6FNS |
|---|---|
| Molecular Weight | 167.02 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 167.0205 |
| Heavy Atoms | 11 |
| Complexity | 157.0 |
Chemical Identifiers
| CAS Number | 2740-88-7 |
|---|---|
| SMILES | C1=CC(=CC=C1CN=C=S)F |
| InChIKey | LPVNPJMEWWUFHD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
p-Fluorobenzyl isothiocyanate (CAS 2740-88-7), with molecular formula C8H6FNS and molecular weight 167.02 g/mol. IUPAC: 1-fluoro-4-(isothiocyanatomethyl)benzene.
Chemical Property Profile of p-Fluorobenzyl isothiocyanate
Property Insights of p-Fluorobenzyl isothiocyanate
The XLogP value of 3.3 indicates that p-Fluorobenzyl 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, p-Fluorobenzyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, p-Fluorobenzyl 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 p-Fluorobenzyl isothiocyanate?
The CAS number of p-Fluorobenzyl isothiocyanate is 2740-88-7.
What is the molecular formula of p-Fluorobenzyl isothiocyanate?
The molecular formula of p-Fluorobenzyl isothiocyanate is C8H6FNS.
What is the molecular weight of p-Fluorobenzyl isothiocyanate?
The molecular weight of p-Fluorobenzyl isothiocyanate is 167.02 g/mol.
Where can I buy p-Fluorobenzyl isothiocyanate?
You can request a quote for p-Fluorobenzyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Fluorobenzyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for p-Fluorobenzyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.