2-苯乙基异氰酸酯
TL;DR: 2-苯乙基异氰酸酯 (CAS 22286-87-9) 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.
2-苯乙基异氰酸酯
2-isocyanatoethylbenzene
Also Known As: Phenethyl isocyanate, (2-Isocyanatoethyl)benzene, Phenylethyl isocyanate, 2-Phenylethyl Isocyanate, 2-Phenylethylisocyanate
| Molecular Formula | C9H9NO |
|---|---|
| Molecular Weight | 147.07 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 147.06842 |
| Heavy Atoms | 11 |
| Complexity | 144.0 |
Chemical Identifiers
| CAS Number | 22286-87-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)CCN=C=O |
| InChIKey | HACRKYQRZABURO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-苯乙基异氰酸酯 (CAS 22286-87-9), with molecular formula C9H9NO and molecular weight 147.07 g/mol. IUPAC: 2-isocyanatoethylbenzene.
Chemical Property Profile of 2-苯乙基异氰酸酯
Property Insights of 2-苯乙基异氰酸酯
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-苯乙基异氰酸酯. With a topological polar surface area (TPSA) of 29.4 Ų, 2-苯乙基异氰酸酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-苯乙基异氰酸酯 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-苯乙基异氰酸酯?
The CAS number of 2-苯乙基异氰酸酯 is 22286-87-9.
What is the molecular formula of 2-苯乙基异氰酸酯?
The molecular formula of 2-苯乙基异氰酸酯 is C9H9NO.
What is the molecular weight of 2-苯乙基异氰酸酯?
The molecular weight of 2-苯乙基异氰酸酯 is 147.07 g/mol.
Where can I buy 2-苯乙基异氰酸酯?
You can request a quote for 2-苯乙基异氰酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-苯乙基异氰酸酯?
Yes, KEHONG BIO provides custom synthesis services for 2-苯乙基异氰酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.