Benzoic acid, 4-isocyano-, ethyl ester
TL;DR: Benzoic acid, 4-isocyano-, ethyl ester (CAS 1983-99-9) is a chemical compound with molecular formula C10H9NO2 and molecular weight 175.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-isocyanobenzoate
Also Known As: Ethyl 4-isocyanobenzoate, Benzoic acid, 4-isocyano-, ethyl ester, 1-(ETHOXYCARBONYL)-4-ISOCYANOBENZENE, Benzoic acid, p-isocyano-, ethyl ester, 4-Isocyanobenzoic acid ethyl ester
| Molecular Formula | C10H9NO2 |
|---|---|
| Molecular Weight | 175.06 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 30.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 175.06332 |
| Heavy Atoms | 13 |
| Complexity | 220.0 |
Chemical Identifiers
| CAS Number | 1983-99-9 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)[N+]#[C-] |
| InChIKey | AUCNDAZBLKMEEM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoic acid, 4-isocyano-, ethyl ester (CAS 1983-99-9), with molecular formula C10H9NO2 and molecular weight 175.06 g/mol. IUPAC: ethyl 4-isocyanobenzoate.
Chemical Property Profile of Benzoic acid, 4-isocyano-, ethyl ester
Property Insights of Benzoic acid, 4-isocyano-, ethyl ester
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 4-isocyano-, ethyl ester. With a topological polar surface area (TPSA) of 30.7 Ų, Benzoic acid, 4-isocyano-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 4-isocyano-, ethyl ester has 0 hydrogen bond donor(s) and 3 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 Benzoic acid, 4-isocyano-, ethyl ester?
The CAS number of Benzoic acid, 4-isocyano-, ethyl ester is 1983-99-9.
What is the molecular formula of Benzoic acid, 4-isocyano-, ethyl ester?
The molecular formula of Benzoic acid, 4-isocyano-, ethyl ester is C10H9NO2.
What is the molecular weight of Benzoic acid, 4-isocyano-, ethyl ester?
The molecular weight of Benzoic acid, 4-isocyano-, ethyl ester is 175.06 g/mol.
Where can I buy Benzoic acid, 4-isocyano-, ethyl ester?
You can request a quote for Benzoic acid, 4-isocyano-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 4-isocyano-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 4-isocyano-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.