3-Acetylbenzonitrile
TL;DR: 3-Acetylbenzonitrile (CAS 6136-68-1) 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-acetylbenzonitrile
Also Known As: 3-Acetylbenzonitrile, m-Cyanoacetophenone, 3'-Cyanoacetophenone, Benzonitrile, 3-acetyl-, 3-cyanoacetophenone
| Molecular Formula | C9H7NO |
|---|---|
| Molecular Weight | 145.05 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 145.05276 |
| Heavy Atoms | 11 |
| Complexity | 201.0 |
Chemical Identifiers
| CAS Number | 6136-68-1 |
|---|---|
| SMILES | CC(=O)C1=CC=CC(=C1)C#N |
| InChIKey | SBCFGFDAZCTSRH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Acetylbenzonitrile (CAS 6136-68-1), with molecular formula C9H7NO and molecular weight 145.05 g/mol. IUPAC: 3-acetylbenzonitrile.
Chemical Property Profile of 3-Acetylbenzonitrile
Property Insights of 3-Acetylbenzonitrile
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Acetylbenzonitrile. With a topological polar surface area (TPSA) of 40.9 Ų, 3-Acetylbenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Acetylbenzonitrile 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 3-Acetylbenzonitrile?
The CAS number of 3-Acetylbenzonitrile is 6136-68-1.
What is the molecular formula of 3-Acetylbenzonitrile?
The molecular formula of 3-Acetylbenzonitrile is C9H7NO.
What is the molecular weight of 3-Acetylbenzonitrile?
The molecular weight of 3-Acetylbenzonitrile is 145.05 g/mol.
Where can I buy 3-Acetylbenzonitrile?
You can request a quote for 3-Acetylbenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Acetylbenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Acetylbenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.