4-Methyl-2-nitrophenyl isothiocyanate
TL;DR: 4-Methyl-2-nitrophenyl isothiocyanate (CAS 17614-74-3) 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.
1-isothiocyanato-4-methyl-2-nitrobenzene
Also Known As: 4-Methyl-2-nitrophenyl isothiocyanate, 1-Isothiocyanato-4-methyl-2-nitrobenzene, 4-METHYL-2-NITROPHENylisoTHIOCYANATE, 4-methyl-2-nitrobenzenisothiocyanate, 4-Methy-2-Nitrophenyl isothiocyanate
| Molecular Formula | C8H6N2O2S |
|---|---|
| Molecular Weight | 194.01 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 90.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 194.015 |
| Heavy Atoms | 13 |
| Complexity | 245.0 |
Chemical Identifiers
| CAS Number | 17614-74-3 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)N=C=S)[N+](=O)[O-] |
| InChIKey | CUQUTWSUXWDJKF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methyl-2-nitrophenyl isothiocyanate (CAS 17614-74-3), with molecular formula C8H6N2O2S and molecular weight 194.01 g/mol. IUPAC: 1-isothiocyanato-4-methyl-2-nitrobenzene.
Chemical Property Profile of 4-Methyl-2-nitrophenyl isothiocyanate
Property Insights of 4-Methyl-2-nitrophenyl isothiocyanate
The XLogP value of 3.6 indicates that 4-Methyl-2-nitrophenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Methyl-2-nitrophenyl isothiocyanate. Following Lipinski's Rule of Five, 4-Methyl-2-nitrophenyl isothiocyanate 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 4-Methyl-2-nitrophenyl isothiocyanate?
The CAS number of 4-Methyl-2-nitrophenyl isothiocyanate is 17614-74-3.
What is the molecular formula of 4-Methyl-2-nitrophenyl isothiocyanate?
The molecular formula of 4-Methyl-2-nitrophenyl isothiocyanate is C8H6N2O2S.
What is the molecular weight of 4-Methyl-2-nitrophenyl isothiocyanate?
The molecular weight of 4-Methyl-2-nitrophenyl isothiocyanate is 194.01 g/mol.
Where can I buy 4-Methyl-2-nitrophenyl isothiocyanate?
You can request a quote for 4-Methyl-2-nitrophenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methyl-2-nitrophenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methyl-2-nitrophenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.