5-Methyl-2-nitrophenyl isocyanate
TL;DR: 5-Methyl-2-nitrophenyl isocyanate (CAS 152645-33-5) is a chemical compound with molecular formula C8H6N2O3 and molecular weight 178.03784 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-isocyanato-4-methyl-1-nitrobenzene
Also Known As: 5-Methyl-2-nitrophenyl isocyanate, 2-isocyanato-4-methyl-1-nitrobenzene, 5-methyl-2-nitrophenylisocyanate, 2-isocyanato-4-methyl-1-nitro-benzene, Benzene,2-isocyanato-4-methyl-1-nitro
Technical Specifications
| Molecular Formula | C8H6N2O3 |
| Molecular Weight | 178.03784 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 75.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 178.03784 Da |
| Heavy Atoms | 13 |
| Complexity | 242.0 |
| SMILES | CC1=CC(=C(C=C1)[N+](=O)[O-])N=C=O |
| InChIKey | XRYLXAIOORHIOB-UHFFFAOYSA-N |
Chemical Property Profile of 5-Methyl-2-nitrophenyl isocyanate
Property Insights of 5-Methyl-2-nitrophenyl isocyanate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Methyl-2-nitrophenyl isocyanate. The TPSA of 75.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Methyl-2-nitrophenyl isocyanate. Following Lipinski's Rule of Five, 5-Methyl-2-nitrophenyl isocyanate 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 5-Methyl-2-nitrophenyl isocyanate?
The CAS number of 5-Methyl-2-nitrophenyl isocyanate is 152645-33-5.
What is the molecular formula of 5-Methyl-2-nitrophenyl isocyanate?
The molecular formula of 5-Methyl-2-nitrophenyl isocyanate is C8H6N2O3.
What is the molecular weight of 5-Methyl-2-nitrophenyl isocyanate?
The molecular weight of 5-Methyl-2-nitrophenyl isocyanate is 178.03784 g/mol.
Where can I buy 5-Methyl-2-nitrophenyl isocyanate?
You can request a quote for 5-Methyl-2-nitrophenyl isocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 5-Methyl-2-nitrophenyl isocyanate?
Yes, CoreyChem provides custom synthesis services for 5-Methyl-2-nitrophenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.