alpha,alpha-Dicyanobenzyl benzoate
TL;DR: alpha,alpha-Dicyanobenzyl benzoate (CAS 5467-94-7) is a chemical compound with molecular formula C16H10N2O2 and molecular weight 262.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[dicyano(phenyl)methyl] benzoate
Also Known As: alpha,alpha-Dicyanobenzyl benzoate, Dicyano(phenyl)methyl benzoate, [dicyano(phenyl)methyl] benzoate, dicyanophenylmethyl benzoate, 2-Benzoyloxy-2-phenylmalononitrile
| Molecular Formula | C16H10N2O2 |
|---|---|
| Molecular Weight | 262.07 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 73.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 262.07422 |
| Heavy Atoms | 20 |
| Complexity | 426.0 |
Chemical Identifiers
| CAS Number | 5467-94-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OC(C#N)(C#N)C2=CC=CC=C2 |
| InChIKey | ZVSMJEBFSMHOPE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
alpha,alpha-Dicyanobenzyl benzoate (CAS 5467-94-7), with molecular formula C16H10N2O2 and molecular weight 262.07 g/mol. IUPAC: [dicyano(phenyl)methyl] benzoate.
Chemical Property Profile of alpha,alpha-Dicyanobenzyl benzoate
Property Insights of alpha,alpha-Dicyanobenzyl benzoate
The XLogP value of 3.0 indicates that alpha,alpha-Dicyanobenzyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.9 Ų falls within the moderate polarity range, balancing permeability and solubility for alpha,alpha-Dicyanobenzyl benzoate. Following Lipinski's Rule of Five, alpha,alpha-Dicyanobenzyl benzoate 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 alpha,alpha-Dicyanobenzyl benzoate?
The CAS number of alpha,alpha-Dicyanobenzyl benzoate is 5467-94-7.
What is the molecular formula of alpha,alpha-Dicyanobenzyl benzoate?
The molecular formula of alpha,alpha-Dicyanobenzyl benzoate is C16H10N2O2.
What is the molecular weight of alpha,alpha-Dicyanobenzyl benzoate?
The molecular weight of alpha,alpha-Dicyanobenzyl benzoate is 262.07 g/mol.
Where can I buy alpha,alpha-Dicyanobenzyl benzoate?
You can request a quote for alpha,alpha-Dicyanobenzyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha,alpha-Dicyanobenzyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for alpha,alpha-Dicyanobenzyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.