Ethyl 3-isocyanatobenzoate
TL;DR: Ethyl 3-isocyanatobenzoate (CAS 67531-68-4) is a chemical compound with molecular formula C10H9NO3 and molecular weight 191.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-isocyanatobenzoate
Also Known As: Ethyl 3-isocyanatobenzoate, 3-(ethoxycarbonyl)phenyl isocyanate, Ethyl m-isocyanatobenzoate, 3-(ethoxycarbonyl)phenylisocyanate, 3-Carbethoxyphenyl isocyanate
| Molecular Formula | C10H9NO3 |
|---|---|
| Molecular Weight | 191.06 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 55.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 191.05824 |
| Heavy Atoms | 14 |
| Complexity | 246.0 |
Chemical Identifiers
| CAS Number | 67531-68-4 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=CC=C1)N=C=O |
| InChIKey | UPXGGIRFDZENRD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 3-isocyanatobenzoate (CAS 67531-68-4), with molecular formula C10H9NO3 and molecular weight 191.06 g/mol. IUPAC: ethyl 3-isocyanatobenzoate.
Chemical Property Profile of Ethyl 3-isocyanatobenzoate
Property Insights of Ethyl 3-isocyanatobenzoate
The XLogP value of 3.3 indicates that Ethyl 3-isocyanatobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.7 Ų, Ethyl 3-isocyanatobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 3-isocyanatobenzoate has 0 hydrogen bond donor(s) and 4 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 Ethyl 3-isocyanatobenzoate?
The CAS number of Ethyl 3-isocyanatobenzoate is 67531-68-4.
What is the molecular formula of Ethyl 3-isocyanatobenzoate?
The molecular formula of Ethyl 3-isocyanatobenzoate is C10H9NO3.
What is the molecular weight of Ethyl 3-isocyanatobenzoate?
The molecular weight of Ethyl 3-isocyanatobenzoate is 191.06 g/mol.
Where can I buy Ethyl 3-isocyanatobenzoate?
You can request a quote for Ethyl 3-isocyanatobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-isocyanatobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-isocyanatobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.