1-(Difluoromethoxy)-4-isocyanatobenzene
TL;DR: 1-(Difluoromethoxy)-4-isocyanatobenzene (CAS 58417-15-5) is a chemical compound with molecular formula C8H5F2NO2 and molecular weight 185.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(difluoromethoxy)-4-isocyanatobenzene
Also Known As: 4-(Difluoromethoxy)phenyl isocyanate, 1-(difluoromethoxy)-4-isocyanatobenzene, 4-(Difluoromethoxy)Phenyl isosyanate, 4-difluoromethoxyphenyl isocyanate, 4-(difluoromethoxy)benzenisocyanate
| Molecular Formula | C8H5F2NO2 |
|---|---|
| Molecular Weight | 185.03 g/mol |
| LogP | 2.2553 |
| Topological Polar Surface Area | 38.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 185.02884 |
| Heavy Atoms | 13 |
| Complexity | 317.42084 |
Chemical Identifiers
| CAS Number | 58417-15-5 |
|---|---|
| SMILES | C1=CC(=CC=C1N=C=O)OC(F)F |
Product Overview
1-(Difluoromethoxy)-4-isocyanatobenzene (CAS 58417-15-5), with molecular formula C8H5F2NO2 and molecular weight 185.03 g/mol. IUPAC: 1-(difluoromethoxy)-4-isocyanatobenzene.
Chemical Property Profile of 1-(Difluoromethoxy)-4-isocyanatobenzene
Property Insights of 1-(Difluoromethoxy)-4-isocyanatobenzene
The XLogP value of 2.2553 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(Difluoromethoxy)-4-isocyanatobenzene. With a topological polar surface area (TPSA) of 38.66 Ų, 1-(Difluoromethoxy)-4-isocyanatobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(Difluoromethoxy)-4-isocyanatobenzene 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 1-(Difluoromethoxy)-4-isocyanatobenzene?
The CAS number of 1-(Difluoromethoxy)-4-isocyanatobenzene is 58417-15-5.
What is the molecular formula of 1-(Difluoromethoxy)-4-isocyanatobenzene?
The molecular formula of 1-(Difluoromethoxy)-4-isocyanatobenzene is C8H5F2NO2.
What is the molecular weight of 1-(Difluoromethoxy)-4-isocyanatobenzene?
The molecular weight of 1-(Difluoromethoxy)-4-isocyanatobenzene is 185.03 g/mol.
Where can I buy 1-(Difluoromethoxy)-4-isocyanatobenzene?
You can request a quote for 1-(Difluoromethoxy)-4-isocyanatobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Difluoromethoxy)-4-isocyanatobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-(Difluoromethoxy)-4-isocyanatobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.