4,5-Dimethyl-2-nitrophenyl isocyanate
TL;DR: 4,5-Dimethyl-2-nitrophenyl isocyanate (CAS 102561-40-0) is a chemical compound with molecular formula C9H8N2O3 and molecular weight 192.0535 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-isocyanato-4,5-dimethyl-2-nitrobenzene
Also Known As: 4,5-Dimethyl-2-nitrophenyl isocyanate, 1-isocyanato-4,5-dimethyl-2-nitrobenzene, 4,5-dimethyl-2-nitrophenylisocyanate, 4,5-Dimethyl-2-nitro-phenylisocyanat, Benzene, 1-chloro-4-methoxy-2-nitro-
Technical Specifications
| Molecular Formula | C9H8N2O3 |
| Molecular Weight | 192.0535 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 75.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 192.0535 Da |
| Heavy Atoms | 14 |
| Complexity | 268.0 |
| SMILES | CC1=CC(=C(C=C1C)[N+](=O)[O-])N=C=O |
| InChIKey | JWDCMBHOPBMPPZ-UHFFFAOYSA-N |
Chemical Property Profile of 4,5-Dimethyl-2-nitrophenyl isocyanate
Property Insights of 4,5-Dimethyl-2-nitrophenyl isocyanate
The XLogP value of 3.3 indicates that 4,5-Dimethyl-2-nitrophenyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 4,5-Dimethyl-2-nitrophenyl isocyanate. Following Lipinski's Rule of Five, 4,5-Dimethyl-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 4,5-Dimethyl-2-nitrophenyl isocyanate?
The CAS number of 4,5-Dimethyl-2-nitrophenyl isocyanate is 102561-40-0.
What is the molecular formula of 4,5-Dimethyl-2-nitrophenyl isocyanate?
The molecular formula of 4,5-Dimethyl-2-nitrophenyl isocyanate is C9H8N2O3.
What is the molecular weight of 4,5-Dimethyl-2-nitrophenyl isocyanate?
The molecular weight of 4,5-Dimethyl-2-nitrophenyl isocyanate is 192.0535 g/mol.
Where can I buy 4,5-Dimethyl-2-nitrophenyl isocyanate?
You can request a quote for 4,5-Dimethyl-2-nitrophenyl isocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4,5-Dimethyl-2-nitrophenyl isocyanate?
Yes, CoreyChem provides custom synthesis services for 4,5-Dimethyl-2-nitrophenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.