2-Methyl-4-nitrophenyl isothiocyanate
TL;DR: 2-Methyl-4-nitrophenyl isothiocyanate (CAS 135805-96-8) is a chemical compound with molecular formula C8H6N2O2S and molecular weight 194.015 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-isothiocyanato-2-methyl-4-nitrobenzene
Also Known As: 2-Methyl-4-nitrophenyl isothiocyanate, 1-Isothiocyanato-2-methyl-4-nitrobenzene, Benzene,1-isothiocyanato-2-methyl-4-nitro-, 2-methyl-4-nitrobenzenisothiocyanate, 2-Methyl-4-nitrophenylisothiocyanate
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H6N2O2S |
| Molecular Weight | 194.015 g/mol |
| XLogP | 3.5 |
| Topological Polar Surface Area (TPSA) | 90.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 194.015 Da |
| Heavy Atoms | 13 |
| Complexity | 245.0 |
| SMILES | CC1=C(C=CC(=C1)[N+](=O)[O-])N=C=S |
| InChIKey | JEWJPETZSUMXII-UHFFFAOYSA-N |
Chemical Property Profile of 2-Methyl-4-nitrophenyl isothiocyanate
Property Insights of 2-Methyl-4-nitrophenyl isothiocyanate
The XLogP value of 3.5 indicates that 2-Methyl-4-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 2-Methyl-4-nitrophenyl isothiocyanate. Following Lipinski's Rule of Five, 2-Methyl-4-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
What is the CAS number of 2-Methyl-4-nitrophenyl isothiocyanate?
The CAS number of 2-Methyl-4-nitrophenyl isothiocyanate is 135805-96-8.
What is the molecular formula of 2-Methyl-4-nitrophenyl isothiocyanate?
The molecular formula of 2-Methyl-4-nitrophenyl isothiocyanate is C8H6N2O2S.
What is the molecular weight of 2-Methyl-4-nitrophenyl isothiocyanate?
The molecular weight of 2-Methyl-4-nitrophenyl isothiocyanate is 194.015 g/mol.
Where can I buy 2-Methyl-4-nitrophenyl isothiocyanate?
You can request a quote for 2-Methyl-4-nitrophenyl isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Methyl-4-nitrophenyl isothiocyanate?
Yes, CoreyChem provides custom synthesis services for 2-Methyl-4-nitrophenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.