3-Fluorobenzyl isocyanate
TL;DR: 3-Fluorobenzyl isocyanate (CAS 102422-56-0) is a chemical compound with molecular formula C8H6FNO and molecular weight 151.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-fluoro-3-(isocyanatomethyl)benzene
Also Known As: 3-Fluorobenzyl isocyanate, 1-fluoro-3-(isocyanatomethyl)benzene, 3-FLUOROBENZylisoCYANATE, benzene, 1-fluoro-3-(isocyanatomethyl)-, 3-fluoro-benzyl isocyanate
| Molecular Formula | C8H6FNO |
|---|---|
| Molecular Weight | 151.04 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 151.04333 |
| Heavy Atoms | 11 |
| Complexity | 165.0 |
Chemical Identifiers
| CAS Number | 102422-56-0 |
|---|---|
| SMILES | C1=CC(=CC(=C1)F)CN=C=O |
| InChIKey | PHRJTGPFEAUEBC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Fluorobenzyl isocyanate (CAS 102422-56-0), with molecular formula C8H6FNO and molecular weight 151.04 g/mol. IUPAC: 1-fluoro-3-(isocyanatomethyl)benzene.
Chemical Property Profile of 3-Fluorobenzyl isocyanate
Property Insights of 3-Fluorobenzyl isocyanate
The XLogP value of 3.1 indicates that 3-Fluorobenzyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, 3-Fluorobenzyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Fluorobenzyl isocyanate 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-Fluorobenzyl isocyanate?
The CAS number of 3-Fluorobenzyl isocyanate is 102422-56-0.
What is the molecular formula of 3-Fluorobenzyl isocyanate?
The molecular formula of 3-Fluorobenzyl isocyanate is C8H6FNO.
What is the molecular weight of 3-Fluorobenzyl isocyanate?
The molecular weight of 3-Fluorobenzyl isocyanate is 151.04 g/mol.
Where can I buy 3-Fluorobenzyl isocyanate?
You can request a quote for 3-Fluorobenzyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Fluorobenzyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Fluorobenzyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.