2-Chloro-4,6-dimethylphenyl isocyanate
TL;DR: 2-Chloro-4,6-dimethylphenyl isocyanate (CAS 124421-12-1) is a chemical compound with molecular formula C9H8ClNO and molecular weight 181.02943 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-chloro-2-isocyanato-3,5-dimethylbenzene
Also Known As: 2-Chloro-4,6-dimethylphenyl isocyanate, 1-chloro-2-isocyanato-3,5-dimethylbenzene, Benzene, 1-chloro-2-isocyanato-3,5-dimethyl-, 1-chloro-2-isocyanato-3,5-dimethyl-benzene, 2-CHLORO-4 6-DIMETHYLPHENYL ISOCYANATE
Technical Specifications
| Molecular Formula | C9H8ClNO |
| Molecular Weight | 181.02943 g/mol |
| XLogP | 4.1 |
| Topological Polar Surface Area (TPSA) | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 181.02943 Da |
| Heavy Atoms | 12 |
| Complexity | 201.0 |
| SMILES | CC1=CC(=C(C(=C1)Cl)N=C=O)C |
| InChIKey | GRPKAFNBYGDGCX-UHFFFAOYSA-N |
Chemical Property Profile of 2-Chloro-4,6-dimethylphenyl isocyanate
Property Insights of 2-Chloro-4,6-dimethylphenyl isocyanate
The XLogP value of 4.1 indicates that 2-Chloro-4,6-dimethylphenyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, 2-Chloro-4,6-dimethylphenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloro-4,6-dimethylphenyl isocyanate has 0 hydrogen bond donor(s) and 2 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-Chloro-4,6-dimethylphenyl isocyanate?
The CAS number of 2-Chloro-4,6-dimethylphenyl isocyanate is 124421-12-1.
What is the molecular formula of 2-Chloro-4,6-dimethylphenyl isocyanate?
The molecular formula of 2-Chloro-4,6-dimethylphenyl isocyanate is C9H8ClNO.
What is the molecular weight of 2-Chloro-4,6-dimethylphenyl isocyanate?
The molecular weight of 2-Chloro-4,6-dimethylphenyl isocyanate is 181.02943 g/mol.
Where can I buy 2-Chloro-4,6-dimethylphenyl isocyanate?
You can request a quote for 2-Chloro-4,6-dimethylphenyl isocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Chloro-4,6-dimethylphenyl isocyanate?
Yes, CoreyChem provides custom synthesis services for 2-Chloro-4,6-dimethylphenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.