1-(4-Chlorophenyl)butane-1,3-dione
TL;DR: 1-(4-Chlorophenyl)butane-1,3-dione (CAS 29681-98-9) is a chemical compound with molecular formula C10H9ClO2 and molecular weight 196.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4-chlorophenyl)butane-1,3-dione
Also Known As: 1-(4-chlorophenyl)butane-1,3-dione, null, 4-Chlorobenzoylacetone, p-Chlorbenzoylaceton, 1-(4-Chlorophenyl)1,3-butanedione
| Molecular Formula | C10H9ClO2 |
|---|---|
| Molecular Weight | 196.03 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 196.02911 |
| Heavy Atoms | 13 |
| Complexity | 205.0 |
Chemical Identifiers
| CAS Number | 29681-98-9 |
|---|---|
| SMILES | CC(=O)CC(=O)C1=CC=C(C=C1)Cl |
| InChIKey | TVWDRSJRFMTIPQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(4-Chlorophenyl)butane-1,3-dione (CAS 29681-98-9), with molecular formula C10H9ClO2 and molecular weight 196.03 g/mol. IUPAC: 1-(4-chlorophenyl)butane-1,3-dione.
Chemical Property Profile of 1-(4-Chlorophenyl)butane-1,3-dione
Property Insights of 1-(4-Chlorophenyl)butane-1,3-dione
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(4-Chlorophenyl)butane-1,3-dione. With a topological polar surface area (TPSA) of 34.1 Ų, 1-(4-Chlorophenyl)butane-1,3-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(4-Chlorophenyl)butane-1,3-dione 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 1-(4-Chlorophenyl)butane-1,3-dione?
The CAS number of 1-(4-Chlorophenyl)butane-1,3-dione is 29681-98-9.
What is the molecular formula of 1-(4-Chlorophenyl)butane-1,3-dione?
The molecular formula of 1-(4-Chlorophenyl)butane-1,3-dione is C10H9ClO2.
What is the molecular weight of 1-(4-Chlorophenyl)butane-1,3-dione?
The molecular weight of 1-(4-Chlorophenyl)butane-1,3-dione is 196.03 g/mol.
Where can I buy 1-(4-Chlorophenyl)butane-1,3-dione?
You can request a quote for 1-(4-Chlorophenyl)butane-1,3-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(4-Chlorophenyl)butane-1,3-dione?
Yes, KEHONG BIO provides custom synthesis services for 1-(4-Chlorophenyl)butane-1,3-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.