2-Tolyl isocyanate
TL;DR: 2-Tolyl isocyanate (CAS 614-68-6) is a chemical compound with molecular formula C8H7NO and molecular weight 133.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyanato-2-methylbenzene
Also Known As: o-Tolyl isocyanate, 2-Methylphenyl isocyanate, 2-Tolyl isocyanate, 1-Isocyanato-2-methylbenzene, o-tolylisocyanate
| Molecular Formula | C8H7NO |
|---|---|
| Molecular Weight | 133.05 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 133.05276 |
| Heavy Atoms | 10 |
| Complexity | 149.0 |
Chemical Identifiers
| CAS Number | 614-68-6 |
|---|---|
| SMILES | CC1=CC=CC=C1N=C=O |
| InChIKey | VAYMIYBJLRRIFR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Tolyl isocyanate (CAS 614-68-6), with molecular formula C8H7NO and molecular weight 133.05 g/mol. IUPAC: 1-isocyanato-2-methylbenzene.
Chemical Property Profile of 2-Tolyl isocyanate
Property Insights of 2-Tolyl isocyanate
The XLogP value of 3.1 indicates that 2-Tolyl 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-Tolyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Tolyl 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
Frequently Asked Questions
What is the CAS number of 2-Tolyl isocyanate?
The CAS number of 2-Tolyl isocyanate is 614-68-6.
What is the molecular formula of 2-Tolyl isocyanate?
The molecular formula of 2-Tolyl isocyanate is C8H7NO.
What is the molecular weight of 2-Tolyl isocyanate?
The molecular weight of 2-Tolyl isocyanate is 133.05 g/mol.
Where can I buy 2-Tolyl isocyanate?
You can request a quote for 2-Tolyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Tolyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Tolyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.