3-Chlorobenzylideneacetone
TL;DR: 3-Chlorobenzylideneacetone (CAS 30626-02-9) is a chemical compound with molecular formula C10H9ClO and molecular weight 180.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3-chlorophenyl)but-3-en-2-one
Also Known As: 3-CHLOROBENZYLIDENEACETONE, 4-(3-chlorophenyl)but-3-en-2-one, m-chloro-benzalacetone, (E)-4-(3-chlorophenyl)but-3-en-2-one, 1-(3-Chlorophenyl)-1-buten-3-one
| Molecular Formula | C10H9ClO |
|---|---|
| Molecular Weight | 180.03 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 180.0342 |
| Heavy Atoms | 12 |
| Complexity | 186.0 |
Chemical Identifiers
| CAS Number | 30626-02-9 |
|---|---|
| SMILES | CC(=O)C=CC1=CC(=CC=C1)Cl |
| InChIKey | VWEPXSRBBXPYSM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chlorobenzylideneacetone (CAS 30626-02-9), with molecular formula C10H9ClO and molecular weight 180.03 g/mol. IUPAC: 4-(3-chlorophenyl)but-3-en-2-one.
Chemical Property Profile of 3-Chlorobenzylideneacetone
Property Insights of 3-Chlorobenzylideneacetone
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chlorobenzylideneacetone. With a topological polar surface area (TPSA) of 17.1 Ų, 3-Chlorobenzylideneacetone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chlorobenzylideneacetone 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 3-Chlorobenzylideneacetone?
The CAS number of 3-Chlorobenzylideneacetone is 30626-02-9.
What is the molecular formula of 3-Chlorobenzylideneacetone?
The molecular formula of 3-Chlorobenzylideneacetone is C10H9ClO.
What is the molecular weight of 3-Chlorobenzylideneacetone?
The molecular weight of 3-Chlorobenzylideneacetone is 180.03 g/mol.
Where can I buy 3-Chlorobenzylideneacetone?
You can request a quote for 3-Chlorobenzylideneacetone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chlorobenzylideneacetone?
Yes, KEHONG BIO provides custom synthesis services for 3-Chlorobenzylideneacetone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.