2-Isothiocyanato-1-methyl-4-nitrobenzene
TL;DR: 2-Isothiocyanato-1-methyl-4-nitrobenzene (CAS 86317-36-4) is a chemical compound with molecular formula C8H6N2O2S and molecular weight 194.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-isothiocyanato-1-methyl-4-nitrobenzene
Also Known As: 2-Methyl-5-nitrophenyl isothiocyanate, 2-isothiocyanato-1-methyl-4-nitrobenzene, 2-Methyl-5-nitrophenylisothiocyanate, 3-Pyrrolidin-1-yl-phenylamine, 2-methyl-5-nitrobenzenisothiocyanate
| Molecular Formula | C8H6N2O2S |
|---|---|
| Molecular Weight | 194.01 g/mol |
| LogP | 2.63752 |
| Topological Polar Surface Area | 55.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 194.015 |
| Heavy Atoms | 13 |
| Complexity | 397.13055 |
Chemical Identifiers
| CAS Number | 86317-36-4 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)[N+](=O)[O-])N=C=S |
Product Overview
2-Isothiocyanato-1-methyl-4-nitrobenzene (CAS 86317-36-4), with molecular formula C8H6N2O2S and molecular weight 194.01 g/mol. IUPAC: 2-isothiocyanato-1-methyl-4-nitrobenzene.
Chemical Property Profile of 2-Isothiocyanato-1-methyl-4-nitrobenzene
Property Insights of 2-Isothiocyanato-1-methyl-4-nitrobenzene
The XLogP value of 2.63752 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Isothiocyanato-1-methyl-4-nitrobenzene. With a topological polar surface area (TPSA) of 55.5 Ų, 2-Isothiocyanato-1-methyl-4-nitrobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Isothiocyanato-1-methyl-4-nitrobenzene 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-Isothiocyanato-1-methyl-4-nitrobenzene?
The CAS number of 2-Isothiocyanato-1-methyl-4-nitrobenzene is 86317-36-4.
What is the molecular formula of 2-Isothiocyanato-1-methyl-4-nitrobenzene?
The molecular formula of 2-Isothiocyanato-1-methyl-4-nitrobenzene is C8H6N2O2S.
What is the molecular weight of 2-Isothiocyanato-1-methyl-4-nitrobenzene?
The molecular weight of 2-Isothiocyanato-1-methyl-4-nitrobenzene is 194.01 g/mol.
Where can I buy 2-Isothiocyanato-1-methyl-4-nitrobenzene?
You can request a quote for 2-Isothiocyanato-1-methyl-4-nitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Isothiocyanato-1-methyl-4-nitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for 2-Isothiocyanato-1-methyl-4-nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.