(1-Isocyanoethyl)benzene
TL;DR: (1-Isocyanoethyl)benzene (CAS 21872-33-3) is a chemical compound with molecular formula C9H9N and molecular weight 131.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyanoethylbenzene
Also Known As: (1-isocyanoethyl)benzene, 1-isocyanoethylbenzene, Methylbenzyl isocyanide, Benzene, (1-isocyanoethyl)-, a-Methylbenzyl isocyanide
| Molecular Formula | C9H9N |
|---|---|
| Molecular Weight | 131.07 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 4.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 131.0735 |
| Heavy Atoms | 10 |
| Complexity | 136.0 |
Chemical Identifiers
| CAS Number | 21872-33-3 |
|---|---|
| SMILES | CC(C1=CC=CC=C1)[N+]#[C-] |
| InChIKey | KCCAPMXVCPVFEH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(1-Isocyanoethyl)benzene (CAS 21872-33-3), with molecular formula C9H9N and molecular weight 131.07 g/mol. IUPAC: 1-isocyanoethylbenzene.
Chemical Property Profile of (1-Isocyanoethyl)benzene
Property Insights of (1-Isocyanoethyl)benzene
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (1-Isocyanoethyl)benzene. With a topological polar surface area (TPSA) of 4.4 Ų, (1-Isocyanoethyl)benzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (1-Isocyanoethyl)benzene has 0 hydrogen bond donor(s) and 1 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 (1-Isocyanoethyl)benzene?
The CAS number of (1-Isocyanoethyl)benzene is 21872-33-3.
What is the molecular formula of (1-Isocyanoethyl)benzene?
The molecular formula of (1-Isocyanoethyl)benzene is C9H9N.
What is the molecular weight of (1-Isocyanoethyl)benzene?
The molecular weight of (1-Isocyanoethyl)benzene is 131.07 g/mol.
Where can I buy (1-Isocyanoethyl)benzene?
You can request a quote for (1-Isocyanoethyl)benzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1-Isocyanoethyl)benzene?
Yes, KEHONG BIO provides custom synthesis services for (1-Isocyanoethyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.