2,6-Difluorophenyl isocyanate
TL;DR: 2,6-Difluorophenyl isocyanate (CAS 667458-47-1) is a chemical compound with molecular formula C7H3F2NO and molecular weight 155.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-difluoro-2-isocyanatobenzene
Also Known As: 2,6-Difluorophenyl isocyanate, 1,3-difluoro-2-isocyanatobenzene, 2,6-Difluorophenylisocyanate, null, 2,6 difluorophenylisocyanate
| Molecular Formula | C7H3F2NO |
|---|---|
| Molecular Weight | 155.02 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 155.01826 |
| Heavy Atoms | 11 |
| Complexity | 169.0 |
Chemical Identifiers
| CAS Number | 667458-47-1 |
|---|---|
| SMILES | C1=CC(=C(C(=C1)F)N=C=O)F |
| InChIKey | YXHDLKWTPVMIOH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,6-Difluorophenyl isocyanate (CAS 667458-47-1), with molecular formula C7H3F2NO and molecular weight 155.02 g/mol. IUPAC: 1,3-difluoro-2-isocyanatobenzene.
Chemical Property Profile of 2,6-Difluorophenyl isocyanate
Property Insights of 2,6-Difluorophenyl isocyanate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,6-Difluorophenyl isocyanate. With a topological polar surface area (TPSA) of 29.4 Ų, 2,6-Difluorophenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,6-Difluorophenyl isocyanate has 0 hydrogen bond donor(s) and 4 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 2,6-Difluorophenyl isocyanate?
The CAS number of 2,6-Difluorophenyl isocyanate is 667458-47-1.
What is the molecular formula of 2,6-Difluorophenyl isocyanate?
The molecular formula of 2,6-Difluorophenyl isocyanate is C7H3F2NO.
What is the molecular weight of 2,6-Difluorophenyl isocyanate?
The molecular weight of 2,6-Difluorophenyl isocyanate is 155.02 g/mol.
Where can I buy 2,6-Difluorophenyl isocyanate?
You can request a quote for 2,6-Difluorophenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,6-Difluorophenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2,6-Difluorophenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.