Ethyl 4-isocyanatobenzoate
TL;DR: Ethyl 4-isocyanatobenzoate (CAS 30806-83-8) 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 4-isocyanatobenzoate
Also Known As: Ethyl 4-isocyanatobenzoate, 4-(Ethoxycarbonyl)Phenyl Isocyanate, ethyl p-isocyanatobenzoate, 4-Ethoxycarbonyphenyl isocyanate, p-carbethoxyphenylisocyanate
| Molecular Formula | C10H9NO3 |
|---|---|
| Molecular Weight | 191.06 g/mol |
| LogP | 3.6 |
| 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 | 238.0 |
Chemical Identifiers
| CAS Number | 30806-83-8 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)N=C=O |
| InChIKey | CFEPCPHKICBCJV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 4-isocyanatobenzoate (CAS 30806-83-8), with molecular formula C10H9NO3 and molecular weight 191.06 g/mol. IUPAC: ethyl 4-isocyanatobenzoate.
Chemical Property Profile of Ethyl 4-isocyanatobenzoate
Property Insights of Ethyl 4-isocyanatobenzoate
The XLogP value of 3.6 indicates that Ethyl 4-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 4-isocyanatobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4-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 4-isocyanatobenzoate?
The CAS number of Ethyl 4-isocyanatobenzoate is 30806-83-8.
What is the molecular formula of Ethyl 4-isocyanatobenzoate?
The molecular formula of Ethyl 4-isocyanatobenzoate is C10H9NO3.
What is the molecular weight of Ethyl 4-isocyanatobenzoate?
The molecular weight of Ethyl 4-isocyanatobenzoate is 191.06 g/mol.
Where can I buy Ethyl 4-isocyanatobenzoate?
You can request a quote for Ethyl 4-isocyanatobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-isocyanatobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-isocyanatobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.