4-Acetoxy-3,5-dichlorobenzoic acid
TL;DR: 4-Acetoxy-3,5-dichlorobenzoic acid (CAS 76598-95-3) is a chemical compound with molecular formula C9H6Cl2O4 and molecular weight 247.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-acetyloxy-3,5-dichlorobenzoic acid
Also Known As: Dotinurad Impurity 139, Dotinurad Impurity 215, 4-acetoxy-3,5-dichlorobenzoic acid, 4-acetyloxy-3,5-dichlorobenzoic acid, IDI1_007758
| Molecular Formula | C9H6Cl2O4 |
|---|---|
| Molecular Weight | 247.96 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 247.96431 |
| Heavy Atoms | 15 |
| Complexity | 257.0 |
Chemical Identifiers
| CAS Number | 76598-95-3 |
|---|---|
| SMILES | CC(=O)OC1=C(C=C(C=C1Cl)C(=O)O)Cl |
| InChIKey | IDBSPEMWRGCKSM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Acetoxy-3,5-dichlorobenzoic acid (CAS 76598-95-3), with molecular formula C9H6Cl2O4 and molecular weight 247.96 g/mol. IUPAC: 4-acetyloxy-3,5-dichlorobenzoic acid.
Chemical Property Profile of 4-Acetoxy-3,5-dichlorobenzoic acid
Property Insights of 4-Acetoxy-3,5-dichlorobenzoic acid
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Acetoxy-3,5-dichlorobenzoic acid. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Acetoxy-3,5-dichlorobenzoic acid. Following Lipinski's Rule of Five, 4-Acetoxy-3,5-dichlorobenzoic 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 4-Acetoxy-3,5-dichlorobenzoic acid?
The CAS number of 4-Acetoxy-3,5-dichlorobenzoic acid is 76598-95-3.
What is the molecular formula of 4-Acetoxy-3,5-dichlorobenzoic acid?
The molecular formula of 4-Acetoxy-3,5-dichlorobenzoic acid is C9H6Cl2O4.
What is the molecular weight of 4-Acetoxy-3,5-dichlorobenzoic acid?
The molecular weight of 4-Acetoxy-3,5-dichlorobenzoic acid is 247.96 g/mol.
Where can I buy 4-Acetoxy-3,5-dichlorobenzoic acid?
You can request a quote for 4-Acetoxy-3,5-dichlorobenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Acetoxy-3,5-dichlorobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-Acetoxy-3,5-dichlorobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.