4-(4-Chlorophenyl)but-3-yn-2-one
TL;DR: 4-(4-Chlorophenyl)but-3-yn-2-one (CAS 39180-26-2) is a chemical compound with molecular formula C10H7ClO and molecular weight 178.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-chlorophenyl)but-3-yn-2-one
Also Known As: 4-(4-chlorophenyl)but-3-yn-2-one, 4-(4-Chlorophenyl)-3-butyn-2-one, Methyl p-chlorophenylethynyl ketone, 3-Butyn-2-one, 4-(4-chlorophenyl)-, 4-(4-Chlorophenyl)-3-butyne-2-one
| Molecular Formula | C10H7ClO |
|---|---|
| Molecular Weight | 178.02 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 178.01854 |
| Heavy Atoms | 12 |
| Complexity | 225.0 |
Chemical Identifiers
| CAS Number | 39180-26-2 |
|---|---|
| SMILES | CC(=O)C#CC1=CC=C(C=C1)Cl |
| InChIKey | HFASFWYORFMUJK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(4-Chlorophenyl)but-3-yn-2-one (CAS 39180-26-2), with molecular formula C10H7ClO and molecular weight 178.02 g/mol. IUPAC: 4-(4-chlorophenyl)but-3-yn-2-one.
Chemical Property Profile of 4-(4-Chlorophenyl)but-3-yn-2-one
Property Insights of 4-(4-Chlorophenyl)but-3-yn-2-one
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(4-Chlorophenyl)but-3-yn-2-one. With a topological polar surface area (TPSA) of 17.1 Ų, 4-(4-Chlorophenyl)but-3-yn-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(4-Chlorophenyl)but-3-yn-2-one has 0 hydrogen bond donor(s) and 1 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-(4-Chlorophenyl)but-3-yn-2-one?
The CAS number of 4-(4-Chlorophenyl)but-3-yn-2-one is 39180-26-2.
What is the molecular formula of 4-(4-Chlorophenyl)but-3-yn-2-one?
The molecular formula of 4-(4-Chlorophenyl)but-3-yn-2-one is C10H7ClO.
What is the molecular weight of 4-(4-Chlorophenyl)but-3-yn-2-one?
The molecular weight of 4-(4-Chlorophenyl)but-3-yn-2-one is 178.02 g/mol.
Where can I buy 4-(4-Chlorophenyl)but-3-yn-2-one?
You can request a quote for 4-(4-Chlorophenyl)but-3-yn-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(4-Chlorophenyl)but-3-yn-2-one?
Yes, KEHONG BIO provides custom synthesis services for 4-(4-Chlorophenyl)but-3-yn-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.