1,3-Dichloroacetone
TL;DR: 1,3-Dichloroacetone (CAS 534-07-6) 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.
1,3-dichloropropan-2-one
Also Known As: 1,3-Dichloroacetone, 1,3-Dichloro-2-propanone, 1,3-Dichloropropanone, sym-Dichloroacetone, 1,3-dichloropropan-2-one
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C3H4Cl2O |
| Molecular Weight | 125.96392 g/mol |
| XLogP | 1.2 |
| Topological Polar Surface Area (TPSA) | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 125.96392 Da |
| Heavy Atoms | 6 |
| Complexity | 46.0 |
| Melting Point | 113 °F (EPA, 1998) |
| Boiling Point | 343 °F at 760 mmHg (EPA, 1998) |
| Density | 1.3826 at 114.8 °F (EPA, 1998) - Denser than water; will sink |
| Refractive Index | Index of refraction: 1.4716 at 40 °C |
| Solubility | > 10% in water |
| SMILES | C(C(=O)CCl)Cl |
| InChIKey | SUNMBRGCANLOEG-UHFFFAOYSA-N |
Product Description
Applications: 1,3-Dichloroacetone is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. 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).
A pharmaceutical intermediate supplied by CoreyChem, 1,3-Dichloroacetone (CAS 534-07-6) has the molecular formula C3H4Cl2O and a molecular weight of 125.96 g/mol. Reported properties include a density of 1.3826 at 114.8 °F (EPA, 1998) - Denser than water; will sink g/cm³, a solubility: > 10% in water. Synonyms include 1,3-Dichloroacetone and 1,3-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 1,3-Dichloroacetone
Property Insights of 1,3-Dichloroacetone
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Dichloroacetone. With a topological polar surface area (TPSA) of 17.1 Ų, 1,3-Dichloroacetone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-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 1,3-Dichloroacetone?
The CAS number of 1,3-Dichloroacetone is 534-07-6.
What is the molecular formula of 1,3-Dichloroacetone?
The molecular formula of 1,3-Dichloroacetone is C3H4Cl2O.
What is the molecular weight of 1,3-Dichloroacetone?
The molecular weight of 1,3-Dichloroacetone is 125.96392 g/mol.
What are the applications of 1,3-Dichloroacetone?
1,3-Dichloroacetone is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy 1,3-Dichloroacetone?
You can request a quote for 1,3-Dichloroacetone directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,3-Dichloroacetone?
Yes, CoreyChem provides custom synthesis services for 1,3-Dichloroacetone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.