1,1-Dichloroacetone
TL;DR: 1,1-Dichloroacetone (CAS 513-88-2) is a chemical compound with molecular formula C3H4Cl2O and molecular weight 125.96392 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,1-dichloropropan-2-one
Also Known As: 1,1-Dichloroacetone, 1,1-Dichloro-2-propanone, dichloroacetone, Dichloropropanone, dichloraceton
Application Areas
Top 5 of 20 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C3H4Cl2O |
| Molecular Weight | 125.96392 g/mol |
| XLogP | 1.3 |
| Topological Polar Surface Area (TPSA) | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 125.96392 Da |
| Heavy Atoms | 6 |
| Complexity | 59.0 |
| Boiling Point | 120 °C |
| Density | 1.304 g/cu cm at 18 °C |
| Vapor Pressure | 27 mm Hg at 25 °C |
| Solubility | Sol in ethyl alcohol; miscible in ethyl ether |
| SMILES | CC(=O)C(Cl)Cl |
| InChIKey | CSVFWMMPUJDVKH-UHFFFAOYSA-N |
Product Description
Applications: 1,1-Dichloroacetone is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
1,1-Dichloroacetone (CAS 513-88-2) is a heterocyclic building block with the molecular formula C3H4Cl2O and a molecular weight of 125.96 g/mol. Key physical properties include a density of 1.304 g/cu cm at 18 °C g/cm³, a solubility: Sol in ethyl alcohol; miscible in ethyl ether. Synonyms include 1,1-Dichloroacetone and 1,1-Dichloro-2-propanone.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 1,1-Dichloroacetone
Property Insights of 1,1-Dichloroacetone
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,1-Dichloroacetone. With a topological polar surface area (TPSA) of 17.1 Ų, 1,1-Dichloroacetone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1-Dichloroacetone 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 1,1-Dichloroacetone?
The CAS number of 1,1-Dichloroacetone is 513-88-2.
What is the molecular formula of 1,1-Dichloroacetone?
The molecular formula of 1,1-Dichloroacetone is C3H4Cl2O.
What is the molecular weight of 1,1-Dichloroacetone?
The molecular weight of 1,1-Dichloroacetone is 125.96392 g/mol.
What are the applications of 1,1-Dichloroacetone?
1,1-Dichloroacetone is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy 1,1-Dichloroacetone?
You can request a quote for 1,1-Dichloroacetone directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,1-Dichloroacetone?
Yes, CoreyChem provides custom synthesis services for 1,1-Dichloroacetone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.