Hexachloroacetone
TL;DR: Hexachloroacetone (CAS 116-16-5) is a chemical compound with molecular formula C3Cl6O and molecular weight 261.80804 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,1,1,3,3,3-hexachloropropan-2-one
Also Known As: HEXACHLOROACETONE, Hexachloropropanone, Perchloroacetone, Hexachloro-2-propanone, HCA weedkiller
Application Areas
Top 5 of 21 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C3Cl6O |
| Molecular Weight | 261.80804 g/mol |
| XLogP | 3.7 |
| Topological Polar Surface Area (TPSA) | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 263.80508 Da |
| Heavy Atoms | 10 |
| Complexity | 124.0 |
| Melting Point | -2 °C |
| Boiling Point | 202-204 °C |
| Density | 1.444 AT 12 °C/12 °C |
| Vapor Pressure | 0.12 [mmHg] |
| Refractive Index | INDEX OF REFRACTION: 1.5112 AT 20 °C/D |
| Solubility | Slightly sol in water; sol in acetone |
| SMILES | C(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl |
| InChIKey | DOJXGHGHTWFZHK-UHFFFAOYSA-N |
Product Description
Applications: Hexachloroacetone 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).
Hexachloroacetone (CAS 116-16-5) is a heterocyclic building block with the molecular formula C3Cl6O and a molecular weight of 261.81 g/mol. Key physical properties include a density of 1.444 AT 12 °C/12 °C g/cm³, a solubility: Slightly sol in water; sol in acetone. Synonyms include HEXACHLOROACETONE and Hexachloropropanone.
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 Hexachloroacetone
Property Insights of Hexachloroacetone
The XLogP value of 3.7 indicates that Hexachloroacetone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 17.1 Ų, Hexachloroacetone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexachloroacetone 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 Hexachloroacetone?
The CAS number of Hexachloroacetone is 116-16-5.
What is the molecular formula of Hexachloroacetone?
The molecular formula of Hexachloroacetone is C3Cl6O.
What is the molecular weight of Hexachloroacetone?
The molecular weight of Hexachloroacetone is 261.80804 g/mol.
What are the applications of Hexachloroacetone?
Hexachloroacetone 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 Hexachloroacetone?
You can request a quote for Hexachloroacetone directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Hexachloroacetone?
Yes, CoreyChem provides custom synthesis services for Hexachloroacetone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.