Benzene, 1,3-diisocyanatomethyl-, trimer
TL;DR: Benzene, 1,3-diisocyanatomethyl-, trimer (CAS 9019-85-6) is a chemical compound with molecular formula C27H18N6O6 and molecular weight 522.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-diisocyanato-2-methylbenzene
Also Known As: Benzene, 1,3-diisocyanatomethyl-, trimer, 1,3-Diisocyanato-2-methylbenzene, 1,3-diisocyanato-2-methyl-benzene, (C9-H6-N2-O2)3, Benzene,1,3-diisocyanatomethyl-,trimer
| Molecular Formula | C27H18N6O6 |
|---|---|
| Molecular Weight | 522.13 g/mol |
| LogP | 5.78886 |
| Topological Polar Surface Area | 177.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 6 |
| Exact Mass | 522.1288 |
| Heavy Atoms | 39 |
| Complexity | 239.0 |
Chemical Identifiers
| CAS Number | 9019-85-6 |
|---|---|
| SMILES | CC1=C(C=CC=C1N=C=O)N=C=O.CC1=C(C=CC=C1N=C=O)N=C=O.CC1=C(C=CC=C1N=C=O)N=C=O |
| InChIKey | RKYHWYHGMLNCSO-UHFFFAOYSA-N |
Product Overview
Benzene, 1,3-diisocyanatomethyl-, trimer (CAS 9019-85-6), with molecular formula C27H18N6O6 and molecular weight 522.13 g/mol. IUPAC: 1,3-diisocyanato-2-methylbenzene.
Chemical Property Profile of Benzene, 1,3-diisocyanatomethyl-, trimer
Property Insights of Benzene, 1,3-diisocyanatomethyl-, trimer
The XLogP value of 5.78886 indicates that Benzene, 1,3-diisocyanatomethyl-, trimer is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 177.0 Ų indicates high polarity, suggesting Benzene, 1,3-diisocyanatomethyl-, trimer may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Benzene, 1,3-diisocyanatomethyl-, trimer has 0 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzene, 1,3-diisocyanatomethyl-, trimer?
The CAS number of Benzene, 1,3-diisocyanatomethyl-, trimer is 9019-85-6.
What is the molecular formula of Benzene, 1,3-diisocyanatomethyl-, trimer?
The molecular formula of Benzene, 1,3-diisocyanatomethyl-, trimer is C27H18N6O6.
What is the molecular weight of Benzene, 1,3-diisocyanatomethyl-, trimer?
The molecular weight of Benzene, 1,3-diisocyanatomethyl-, trimer is 522.13 g/mol.
Where can I buy Benzene, 1,3-diisocyanatomethyl-, trimer?
You can request a quote for Benzene, 1,3-diisocyanatomethyl-, trimer directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, 1,3-diisocyanatomethyl-, trimer?
Yes, KEHONG BIO provides custom synthesis services for Benzene, 1,3-diisocyanatomethyl-, trimer and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.