1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene
TL;DR: 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene (CAS 832739-27-2) is a chemical compound with molecular formula C9H7F2NOS and molecular weight 215.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(difluoromethoxy)-2-isothiocyanato-4-methylbenzene
Also Known As: 1-(difluoromethoxy)-2-isothiocyanato-4-methylbenzene, 1-Difluoromethoxy-2-isothiocyanato-4-methyl-benzene, 1-(difluoromethoxy)-2-isothiocyanato-4-methyl-benzene, 2-(difluoromethoxy)-5-methylbenzenisothiocyanate, Benzene, 1-(difluoromethoxy)-2-isothiocyanato-4-methyl-
| Molecular Formula | C9H7F2NOS |
|---|---|
| Molecular Weight | 215.02 g/mol |
| LogP | 3.33072 |
| Topological Polar Surface Area | 21.59 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 215.02164 |
| Heavy Atoms | 14 |
| Complexity | 375.07474 |
Chemical Identifiers
| CAS Number | 832739-27-2 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)OC(F)F)N=C=S |
Product Overview
1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene (CAS 832739-27-2), with molecular formula C9H7F2NOS and molecular weight 215.02 g/mol. IUPAC: 1-(difluoromethoxy)-2-isothiocyanato-4-methylbenzene.
Chemical Property Profile of 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene
Property Insights of 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene
The XLogP value of 3.33072 indicates that 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 21.59 Ų, 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene 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)-2-isothiocyanato-4-methylbenzene?
The CAS number of 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene is 832739-27-2.
What is the molecular formula of 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene?
The molecular formula of 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene is C9H7F2NOS.
What is the molecular weight of 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene?
The molecular weight of 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene is 215.02 g/mol.
Where can I buy 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene?
You can request a quote for 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-(Difluoromethoxy)-2-isothiocyanato-4-methylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.