Benzoylacetonitrile
TL;DR: Benzoylacetonitrile (CAS 614-16-4) is a chemical compound with molecular formula C9H7NO and molecular weight 145.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-oxo-3-phenylpropanenitrile
Also Known As: Benzoylacetonitrile, 3-Oxo-3-phenylpropanenitrile, Phenacyl cyanide, 2-Cyanoacetophenone, Cyanoacetophenone
| Molecular Formula | C9H7NO |
|---|---|
| Molecular Weight | 145.05 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 145.05276 |
| Heavy Atoms | 11 |
| Complexity | 183.0 |
Chemical Identifiers
| CAS Number | 614-16-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)CC#N |
| InChIKey | ZJRCIQAMTAINCB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoylacetonitrile (CAS 614-16-4), with molecular formula C9H7NO and molecular weight 145.05 g/mol. IUPAC: 3-oxo-3-phenylpropanenitrile.
Chemical Property Profile of Benzoylacetonitrile
Property Insights of Benzoylacetonitrile
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoylacetonitrile. With a topological polar surface area (TPSA) of 40.9 Ų, Benzoylacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoylacetonitrile has 0 hydrogen bond donor(s) and 2 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 Benzoylacetonitrile?
The CAS number of Benzoylacetonitrile is 614-16-4.
What is the molecular formula of Benzoylacetonitrile?
The molecular formula of Benzoylacetonitrile is C9H7NO.
What is the molecular weight of Benzoylacetonitrile?
The molecular weight of Benzoylacetonitrile is 145.05 g/mol.
Where can I buy Benzoylacetonitrile?
You can request a quote for Benzoylacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoylacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for Benzoylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.