3-Acetoxybenzoic acid
TL;DR: 3-Acetoxybenzoic acid (CAS 69672-40-8) is a chemical compound with molecular formula C9H8O4 and molecular weight 180.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-acetyloxybenzoic acid
Also Known As: 3-Acetoxybenzoic acid, 3-(acetyloxy)benzoic acid, 3-acetyloxybenzoic acid, 3-Acetoxybenzoesaure, 3-acetoxy benzoic acid
| Molecular Formula | C9H8O4 |
|---|---|
| Molecular Weight | 180.04 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 180.04225 |
| Heavy Atoms | 13 |
| Complexity | 212.0 |
Chemical Identifiers
| CAS Number | 69672-40-8 |
|---|---|
| SMILES | CC(=O)OC1=CC=CC(=C1)C(=O)O |
| InChIKey | NGMYCWFGNSXLMP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Acetoxybenzoic acid (CAS 69672-40-8), with molecular formula C9H8O4 and molecular weight 180.04 g/mol. IUPAC: 3-acetyloxybenzoic acid.
Chemical Property Profile of 3-Acetoxybenzoic acid
Property Insights of 3-Acetoxybenzoic acid
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Acetoxybenzoic acid. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Acetoxybenzoic acid. Following Lipinski's Rule of Five, 3-Acetoxybenzoic acid has 1 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 3-Acetoxybenzoic acid?
The CAS number of 3-Acetoxybenzoic acid is 69672-40-8.
What is the molecular formula of 3-Acetoxybenzoic acid?
The molecular formula of 3-Acetoxybenzoic acid is C9H8O4.
What is the molecular weight of 3-Acetoxybenzoic acid?
The molecular weight of 3-Acetoxybenzoic acid is 180.04 g/mol.
Where can I buy 3-Acetoxybenzoic acid?
You can request a quote for 3-Acetoxybenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Acetoxybenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Acetoxybenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.