4-Fluorophenyl isocyanate
TL;DR: 4-Fluorophenyl isocyanate (CAS 1195-45-5) is a chemical compound with molecular formula C7H4FNO and molecular weight 137.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-fluoro-4-isocyanatobenzene
Also Known As: 4-Fluorophenyl isocyanate, 1-Fluoro-4-isocyanatobenzene, 4-fluorophenylisocyanate, p-Fluorophenyl isocyanate, Benzene, 1-fluoro-4-isocyanato-
| Molecular Formula | C7H4FNO |
|---|---|
| Molecular Weight | 137.03 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 137.0277 |
| Heavy Atoms | 10 |
| Complexity | 146.0 |
Chemical Identifiers
| CAS Number | 1195-45-5 |
|---|---|
| SMILES | C1=CC(=CC=C1N=C=O)F |
| InChIKey | DSVGFKBFFICWLZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Fluorophenyl isocyanate (CAS 1195-45-5), with molecular formula C7H4FNO and molecular weight 137.03 g/mol. IUPAC: 1-fluoro-4-isocyanatobenzene.
Chemical Property Profile of 4-Fluorophenyl isocyanate
Property Insights of 4-Fluorophenyl isocyanate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Fluorophenyl isocyanate. With a topological polar surface area (TPSA) of 29.4 Ų, 4-Fluorophenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Fluorophenyl 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 4-Fluorophenyl isocyanate?
The CAS number of 4-Fluorophenyl isocyanate is 1195-45-5.
What is the molecular formula of 4-Fluorophenyl isocyanate?
The molecular formula of 4-Fluorophenyl isocyanate is C7H4FNO.
What is the molecular weight of 4-Fluorophenyl isocyanate?
The molecular weight of 4-Fluorophenyl isocyanate is 137.03 g/mol.
Where can I buy 4-Fluorophenyl isocyanate?
You can request a quote for 4-Fluorophenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Fluorophenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Fluorophenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.