4-(2-Oxopropyl)benzonitrile
TL;DR: 4-(2-Oxopropyl)benzonitrile (CAS 58949-75-0) is a chemical compound with molecular formula C10H9NO and molecular weight 159.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-oxopropyl)benzonitrile
Also Known As: 4-(2-oxopropyl)benzonitrile, 4-Cyanophenylacetone, 4-(2-oxo-propyl)-benzonitrile, 4-acetonylbenzonitrile, a-Tolunitrile, a-acetyl-
| Molecular Formula | C10H9NO |
|---|---|
| Molecular Weight | 159.07 g/mol |
| LogP | 1.68978 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 159.06842 |
| Heavy Atoms | 12 |
| Complexity | 318.68698 |
Chemical Identifiers
| CAS Number | 58949-75-0 |
|---|---|
| SMILES | CC(=O)CC1=CC=C(C=C1)C#N |
Product Overview
4-(2-Oxopropyl)benzonitrile (CAS 58949-75-0), with molecular formula C10H9NO and molecular weight 159.07 g/mol. IUPAC: 4-(2-oxopropyl)benzonitrile.
Chemical Property Profile of 4-(2-Oxopropyl)benzonitrile
Property Insights of 4-(2-Oxopropyl)benzonitrile
The XLogP value of 1.68978 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2-Oxopropyl)benzonitrile. With a topological polar surface area (TPSA) of 40.86 Ų, 4-(2-Oxopropyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(2-Oxopropyl)benzonitrile 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 4-(2-Oxopropyl)benzonitrile?
The CAS number of 4-(2-Oxopropyl)benzonitrile is 58949-75-0.
What is the molecular formula of 4-(2-Oxopropyl)benzonitrile?
The molecular formula of 4-(2-Oxopropyl)benzonitrile is C10H9NO.
What is the molecular weight of 4-(2-Oxopropyl)benzonitrile?
The molecular weight of 4-(2-Oxopropyl)benzonitrile is 159.07 g/mol.
Where can I buy 4-(2-Oxopropyl)benzonitrile?
You can request a quote for 4-(2-Oxopropyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2-Oxopropyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(2-Oxopropyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.