1,4-Dichlorobutan-2-one
TL;DR: 1,4-Dichlorobutan-2-one (CAS 16714-78-6) is a chemical compound with molecular formula C4H6Cl2O and molecular weight 139.97957 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,4-dichlorobutan-2-one
Also Known As: 1,4-Dichlorobutan-2-one, 2-Butanone, 1,4-dichloro-, 1,4-dichlorobutanone, 1,4-DICHLORO-2-BUTANONE, 2-Butanone,1,4-dichloro
Application Areas
Top 5 of 7 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C4H6Cl2O |
| Molecular Weight | 139.97957 g/mol |
| XLogP | 1.1 |
| Topological Polar Surface Area (TPSA) | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 139.97957 Da |
| Heavy Atoms | 7 |
| Complexity | 62.0 |
| SMILES | C(CCl)C(=O)CCl |
| InChIKey | UDNZDMGFDFBONM-UHFFFAOYSA-N |
Chemical Property Profile of 1,4-Dichlorobutan-2-one
Property Insights of 1,4-Dichlorobutan-2-one
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,4-Dichlorobutan-2-one. With a topological polar surface area (TPSA) of 17.1 Ų, 1,4-Dichlorobutan-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,4-Dichlorobutan-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
What is the CAS number of 1,4-Dichlorobutan-2-one?
The CAS number of 1,4-Dichlorobutan-2-one is 16714-78-6.
What is the molecular formula of 1,4-Dichlorobutan-2-one?
The molecular formula of 1,4-Dichlorobutan-2-one is C4H6Cl2O.
What is the molecular weight of 1,4-Dichlorobutan-2-one?
The molecular weight of 1,4-Dichlorobutan-2-one is 139.97957 g/mol.
Where can I buy 1,4-Dichlorobutan-2-one?
You can request a quote for 1,4-Dichlorobutan-2-one directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,4-Dichlorobutan-2-one?
Yes, CoreyChem provides custom synthesis services for 1,4-Dichlorobutan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.