3-Ethylphenyl isocyanate
TL;DR: 3-Ethylphenyl isocyanate (CAS 23138-58-1) 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-ethyl-3-isocyanatobenzene
Also Known As: 3-Ethylphenyl isocyanate, 1-ethyl-3-isocyanatobenzene, 3-ethylbenzenisocyanate, 3-ethylphenylisocyanate, Benzene, 1-ethyl-3-isocyanato-
| Molecular Formula | C9H9NO |
|---|---|
| Molecular Weight | 147.07 g/mol |
| LogP | 2.2163 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 147.06842 |
| Heavy Atoms | 11 |
| Complexity | 287.36914 |
Chemical Identifiers
| CAS Number | 23138-58-1 |
|---|---|
| SMILES | CCC1=CC(=CC=C1)N=C=O |
Product Overview
3-Ethylphenyl isocyanate (CAS 23138-58-1), with molecular formula C9H9NO and molecular weight 147.07 g/mol. IUPAC: 1-ethyl-3-isocyanatobenzene.
Chemical Property Profile of 3-Ethylphenyl isocyanate
Property Insights of 3-Ethylphenyl isocyanate
The XLogP value of 2.2163 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Ethylphenyl isocyanate. With a topological polar surface area (TPSA) of 29.43 Ų, 3-Ethylphenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Ethylphenyl 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-Ethylphenyl isocyanate?
The CAS number of 3-Ethylphenyl isocyanate is 23138-58-1.
What is the molecular formula of 3-Ethylphenyl isocyanate?
The molecular formula of 3-Ethylphenyl isocyanate is C9H9NO.
What is the molecular weight of 3-Ethylphenyl isocyanate?
The molecular weight of 3-Ethylphenyl isocyanate is 147.07 g/mol.
Where can I buy 3-Ethylphenyl isocyanate?
You can request a quote for 3-Ethylphenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Ethylphenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Ethylphenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.