2-(Difluoromethoxy)phenyl isothiocyanate
TL;DR: 2-(Difluoromethoxy)phenyl isothiocyanate (CAS 101856-90-0) is a chemical compound with molecular formula C8H5F2NOS and molecular weight 201.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(difluoromethoxy)-2-isothiocyanatobenzene
Also Known As: 1-(difluoromethoxy)-2-isothiocyanatobenzene, 2-(Difluoromethoxy)phenylisothiocyanate, 2-(Difluoromethoxy)phenyl isothiocyanate, 1-(difluoromethoxy)-2-isothiocyanato-benzene, 2-difluoromethoxyphenyl isothiocyanate
| Molecular Formula | C8H5F2NOS |
|---|---|
| Molecular Weight | 201.01 g/mol |
| LogP | 3.0223 |
| Topological Polar Surface Area | 21.59 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 201.006 |
| Heavy Atoms | 13 |
| Complexity | 336.67084 |
Chemical Identifiers
| CAS Number | 101856-90-0 |
|---|---|
| SMILES | C1=CC=C(C(=C1)N=C=S)OC(F)F |
Product Overview
2-(Difluoromethoxy)phenyl isothiocyanate (CAS 101856-90-0), with molecular formula C8H5F2NOS and molecular weight 201.01 g/mol. IUPAC: 1-(difluoromethoxy)-2-isothiocyanatobenzene.
Chemical Property Profile of 2-(Difluoromethoxy)phenyl isothiocyanate
Property Insights of 2-(Difluoromethoxy)phenyl isothiocyanate
The XLogP value of 3.0223 indicates that 2-(Difluoromethoxy)phenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 21.59 Ų, 2-(Difluoromethoxy)phenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(Difluoromethoxy)phenyl 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 2-(Difluoromethoxy)phenyl isothiocyanate?
The CAS number of 2-(Difluoromethoxy)phenyl isothiocyanate is 101856-90-0.
What is the molecular formula of 2-(Difluoromethoxy)phenyl isothiocyanate?
The molecular formula of 2-(Difluoromethoxy)phenyl isothiocyanate is C8H5F2NOS.
What is the molecular weight of 2-(Difluoromethoxy)phenyl isothiocyanate?
The molecular weight of 2-(Difluoromethoxy)phenyl isothiocyanate is 201.01 g/mol.
Where can I buy 2-(Difluoromethoxy)phenyl isothiocyanate?
You can request a quote for 2-(Difluoromethoxy)phenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(Difluoromethoxy)phenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-(Difluoromethoxy)phenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.