3-Acetylbenzoate
TL;DR: 3-Acetylbenzoate (CAS 586-42-5) is a chemical compound with molecular formula C9H7O3- and molecular weight 163.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-acetylbenzoate
Also Known As: 3-acetylbenzoate, 3-Acetylbenzoic acid
| Molecular Formula | C9H7O3- |
|---|---|
| Molecular Weight | 163.04 g/mol |
| LogP | 0.2527 |
| Topological Polar Surface Area | 57.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 163.03952 |
| Heavy Atoms | 12 |
| Complexity | 299.05048 |
Chemical Identifiers
| CAS Number | 586-42-5 |
|---|---|
| SMILES | CC(=O)C1=CC(=CC=C1)C(=O)[O-] |
Product Overview
3-Acetylbenzoate (CAS 586-42-5), with molecular formula C9H7O3- and molecular weight 163.04 g/mol. IUPAC: 3-acetylbenzoate.
Chemical Property Profile of 3-Acetylbenzoate
Property Insights of 3-Acetylbenzoate
The XLogP value of 0.2527 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Acetylbenzoate. With a topological polar surface area (TPSA) of 57.2 Ų, 3-Acetylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Acetylbenzoate 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 3-Acetylbenzoate?
The CAS number of 3-Acetylbenzoate is 586-42-5.
What is the molecular formula of 3-Acetylbenzoate?
The molecular formula of 3-Acetylbenzoate is C9H7O3-.
What is the molecular weight of 3-Acetylbenzoate?
The molecular weight of 3-Acetylbenzoate is 163.04 g/mol.
Where can I buy 3-Acetylbenzoate?
You can request a quote for 3-Acetylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Acetylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Acetylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.