2-Cyanobenzoate
TL;DR: 2-Cyanobenzoate (CAS 3839-22-3) is a chemical compound with molecular formula C8H4NO2- and molecular weight 146.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-cyanobenzoate
Also Known As: 2-cyanobenzoate, 2-Cyanobenzoic acid
| Molecular Formula | C8H4NO2- |
|---|---|
| Molecular Weight | 146.02 g/mol |
| LogP | -0.07822 |
| Topological Polar Surface Area | 63.92 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 146.0242 |
| Heavy Atoms | 11 |
| Complexity | 325.1091 |
Chemical Identifiers
| CAS Number | 3839-22-3 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C#N)C(=O)[O-] |
Product Overview
2-Cyanobenzoate (CAS 3839-22-3), with molecular formula C8H4NO2- and molecular weight 146.02 g/mol. IUPAC: 2-cyanobenzoate.
Chemical Property Profile of 2-Cyanobenzoate
Property Insights of 2-Cyanobenzoate
The XLogP value of -0.07822 indicates that 2-Cyanobenzoate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 63.92 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Cyanobenzoate. Following Lipinski's Rule of Five, 2-Cyanobenzoate 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 2-Cyanobenzoate?
The CAS number of 2-Cyanobenzoate is 3839-22-3.
What is the molecular formula of 2-Cyanobenzoate?
The molecular formula of 2-Cyanobenzoate is C8H4NO2-.
What is the molecular weight of 2-Cyanobenzoate?
The molecular weight of 2-Cyanobenzoate is 146.02 g/mol.
Where can I buy 2-Cyanobenzoate?
You can request a quote for 2-Cyanobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Cyanobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 2-Cyanobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.