Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester
TL;DR: Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester (CAS 51944-41-3) is a chemical compound with molecular formula C16H9N3O3 and molecular weight 291.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,4-diisocyanato-1-[(4-isocyanatophenyl)methyl]benzene
Also Known As: 2-Cyanatodiphenylmethanediisocyanate, 2,2',4-Tricyanatodiphenylmethane, 4-Cyanatodiphenylmethanediisocyanate, ISOCYANIC ACID, 4-(p-ISOCYANATOBENZYL)-m-PHENYLENE ESTER, 2,4-diisocyanato-1-[(4-isocyanatophenyl)methyl]benzene
| Molecular Formula | C16H9N3O3 |
|---|---|
| Molecular Weight | 291.06 g/mol |
| LogP | 6.2 |
| Topological Polar Surface Area | 88.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 291.0644 |
| Heavy Atoms | 22 |
| Complexity | 509.0 |
Chemical Identifiers
| CAS Number | 51944-41-3 |
|---|---|
| SMILES | C1=CC(=CC=C1CC2=C(C=C(C=C2)N=C=O)N=C=O)N=C=O |
| InChIKey | ZXWVOQDKFAZLFW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester (CAS 51944-41-3), with molecular formula C16H9N3O3 and molecular weight 291.06 g/mol. IUPAC: 2,4-diisocyanato-1-[(4-isocyanatophenyl)methyl]benzene.
Chemical Property Profile of Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester
Property Insights of Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester
The XLogP value of 6.2 indicates that Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester. Following Lipinski's Rule of Five, Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester?
The CAS number of Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester is 51944-41-3.
What is the molecular formula of Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester?
The molecular formula of Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester is C16H9N3O3.
What is the molecular weight of Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester?
The molecular weight of Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester is 291.06 g/mol.
Where can I buy Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester?
You can request a quote for Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester?
Yes, KEHONG BIO provides custom synthesis services for Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.