3-(o-Isocyanatobenzyl)-p-tolyl isocyanate
TL;DR: 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate (CAS 94166-35-5) is a chemical compound with molecular formula C16H12N2O2 and molecular weight 264.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isocyanato-2-[(2-isocyanatophenyl)methyl]-1-methylbenzene
Also Known As: 3- -p-tolylisocyanate, EINECS 303-331-1, 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate, 4-isocyanato-2-[(2-isocyanatophenyl)methyl]-1-methylbenzene, 1-isocyanato-2-(2-isocyanatobenzyl)-4-methylbenzene
| Molecular Formula | C16H12N2O2 |
|---|---|
| Molecular Weight | 264.09 g/mol |
| LogP | 3.52042 |
| Topological Polar Surface Area | 58.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 264.08987 |
| Heavy Atoms | 20 |
| Complexity | 725.0068 |
Chemical Identifiers
| CAS Number | 94166-35-5 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)N=C=O)CC2=CC=CC=C2N=C=O |
Product Overview
3-(o-Isocyanatobenzyl)-p-tolyl isocyanate (CAS 94166-35-5), with molecular formula C16H12N2O2 and molecular weight 264.09 g/mol. IUPAC: 4-isocyanato-2-[(2-isocyanatophenyl)methyl]-1-methylbenzene.
Chemical Property Profile of 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate
Property Insights of 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate
The XLogP value of 3.52042 indicates that 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.86 Ų, 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(o-Isocyanatobenzyl)-p-tolyl 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
Frequently Asked Questions
What is the CAS number of 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate?
The CAS number of 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate is 94166-35-5.
What is the molecular formula of 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate?
The molecular formula of 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate is C16H12N2O2.
What is the molecular weight of 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate?
The molecular weight of 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate is 264.09 g/mol.
Where can I buy 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate?
You can request a quote for 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-(o-Isocyanatobenzyl)-p-tolyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.