alpha-Methylbenzyl isocyanate
TL;DR: alpha-Methylbenzyl isocyanate (CAS 1837-73-6) is a chemical compound with molecular formula C9H9NO and molecular weight 147.06842 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-isocyanatoethylbenzene
Also Known As: (1-Isocyanatoethyl)benzene, alpha-Methylbenzyl isocyanate, 1-isocyanatoethylbenzene, (R)-(+)-1-Phenylethyl isocyanate, Benzene, (1-isocyanatoethyl)-
Application Areas
Top 5 of 16 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H9NO |
| Molecular Weight | 147.06842 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 147.06842 Da |
| Heavy Atoms | 11 |
| Complexity | 155.0 |
| SMILES | CC(C1=CC=CC=C1)N=C=O |
| InChIKey | JJSCUXAFAJEQGB-UHFFFAOYSA-N |
Chemical Property Profile of alpha-Methylbenzyl isocyanate
Property Insights of alpha-Methylbenzyl isocyanate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for alpha-Methylbenzyl isocyanate. With a topological polar surface area (TPSA) of 29.4 Ų, alpha-Methylbenzyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, alpha-Methylbenzyl 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 alpha-Methylbenzyl isocyanate?
The CAS number of alpha-Methylbenzyl isocyanate is 1837-73-6.
What is the molecular formula of alpha-Methylbenzyl isocyanate?
The molecular formula of alpha-Methylbenzyl isocyanate is C9H9NO.
What is the molecular weight of alpha-Methylbenzyl isocyanate?
The molecular weight of alpha-Methylbenzyl isocyanate is 147.06842 g/mol.
Where can I buy alpha-Methylbenzyl isocyanate?
You can request a quote for alpha-Methylbenzyl isocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for alpha-Methylbenzyl isocyanate?
Yes, CoreyChem provides custom synthesis services for alpha-Methylbenzyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.