3,5-Xylyl isocyanate
TL;DR: 3,5-Xylyl isocyanate (CAS 54132-75-1) 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-isocyanato-3,5-dimethylbenzene
Also Known As: 3,5-Dimethylphenyl isocyanate, 1-Isocyanato-3,5-dimethylbenzene, 3,5-Dimethylphenylisocyanate, 3,5-Xylyl isocyanate, Benzene, 1-isocyanato-3,5-dimethyl-
| Molecular Formula | C9H9NO |
|---|---|
| Molecular Weight | 147.07 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 147.06842 |
| Heavy Atoms | 11 |
| Complexity | 162.0 |
Chemical Identifiers
| CAS Number | 54132-75-1 |
|---|---|
| SMILES | CC1=CC(=CC(=C1)N=C=O)C |
| InChIKey | DZSGDHNHQAJZCO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,5-Xylyl isocyanate (CAS 54132-75-1), with molecular formula C9H9NO and molecular weight 147.07 g/mol. IUPAC: 1-isocyanato-3,5-dimethylbenzene.
Chemical Property Profile of 3,5-Xylyl isocyanate
Property Insights of 3,5-Xylyl isocyanate
The XLogP value of 3.5 indicates that 3,5-Xylyl 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, 3,5-Xylyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,5-Xylyl 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 3,5-Xylyl isocyanate?
The CAS number of 3,5-Xylyl isocyanate is 54132-75-1.
What is the molecular formula of 3,5-Xylyl isocyanate?
The molecular formula of 3,5-Xylyl isocyanate is C9H9NO.
What is the molecular weight of 3,5-Xylyl isocyanate?
The molecular weight of 3,5-Xylyl isocyanate is 147.07 g/mol.
Where can I buy 3,5-Xylyl isocyanate?
You can request a quote for 3,5-Xylyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5-Xylyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3,5-Xylyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.