1-(Isocyanatomethyl)-2-methylbenzene
TL;DR: 1-(Isocyanatomethyl)-2-methylbenzene (CAS 56651-58-2) is a chemical compound with molecular formula C9H9NO and molecular weight 147.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(isocyanatomethyl)-2-methylbenzene
Also Known As: 2-Methylbenzyl isocyanate, 2-methylbenzylisocyanate, 1-(isocyanatomethyl)-2-methylbenzene, 2-tolylmethyl isocyanate, 3-Acryloyl-2-oxazolidinone
| Molecular Formula | C9H9NO |
|---|---|
| Molecular Weight | 147.07 g/mol |
| LogP | 1.83082 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 147.06842 |
| Heavy Atoms | 11 |
| Complexity | 287.36914 |
Chemical Identifiers
| CAS Number | 56651-58-2 |
|---|---|
| SMILES | CC1=CC=CC=C1CN=C=O |
Product Overview
1-(Isocyanatomethyl)-2-methylbenzene (CAS 56651-58-2), with molecular formula C9H9NO and molecular weight 147.07 g/mol. IUPAC: 1-(isocyanatomethyl)-2-methylbenzene.
Chemical Property Profile of 1-(Isocyanatomethyl)-2-methylbenzene
Property Insights of 1-(Isocyanatomethyl)-2-methylbenzene
The XLogP value of 1.83082 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(Isocyanatomethyl)-2-methylbenzene. With a topological polar surface area (TPSA) of 29.43 Ų, 1-(Isocyanatomethyl)-2-methylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(Isocyanatomethyl)-2-methylbenzene 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
Frequently Asked Questions
What is the CAS number of 1-(Isocyanatomethyl)-2-methylbenzene?
The CAS number of 1-(Isocyanatomethyl)-2-methylbenzene is 56651-58-2.
What is the molecular formula of 1-(Isocyanatomethyl)-2-methylbenzene?
The molecular formula of 1-(Isocyanatomethyl)-2-methylbenzene is C9H9NO.
What is the molecular weight of 1-(Isocyanatomethyl)-2-methylbenzene?
The molecular weight of 1-(Isocyanatomethyl)-2-methylbenzene is 147.07 g/mol.
Where can I buy 1-(Isocyanatomethyl)-2-methylbenzene?
You can request a quote for 1-(Isocyanatomethyl)-2-methylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Isocyanatomethyl)-2-methylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-(Isocyanatomethyl)-2-methylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.