Hexachloroacetone - ≥99% , CAS No.116-16-5

CAS: 116-16-5 Cat. No.: H109989 Molecular Weight: 264.75 Beilstein Registry Number: 1707475 EC Number: 204-129-5

GRADE & PURITY ≥99%

Synonyms

1,1,1,3,3,3-Hexachloroacetone # | HEXACHLOROACETONE [HSDB] | HEXACHLOROACETONE | hexachloro-acetone | EC 204-129-5 | Hexachloroacetone Hexachloro-2-propanone | HCA weedkiller | HCA [Herbicide] | Bis(trichloromethyl) ketone | 1,1,3,3,3-Hexachloropropanone

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Reagent used for the polymerization of vinyl compounds and for the conversion of nucleoside-3′-phosphonates to the corresponding phosphates

Specifications

Synonyms

1, 1, 1, 3, 3, 3-Hexachloroacetone # | HEXACHLOROACETONE [HSDB] | HEXACHLOROACETONE | hexachloro-acetone | EC 204-129-5 | Hexachloroacetone Hexachloro-2-propanone | HCA weedkiller | HCA [Herbicide] | Bis(trichloromethyl) ketone | 1, 1, 3, 3, 3-Hexachloropropanone

Specifications & Purity

≥99%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180750
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180750
• Canonical Smiles: C(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
• IUPAC Name: 1,1,1,3,3,3-hexachloropropan-2-one
• InChIKey: DOJXGHGHTWFZHK-UHFFFAOYSA-N
• INCHI: 1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9
• Isomeric SMILES: C(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
• WGK Germany: 2
• RTECS: UC2100000
• UN Number: 2661
• Packing Group: III
• Molecular Weight: 264.75
• Beilstein: 1707475
• Reaxy-Rn: 1707475
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1707475&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-haloketones
            • Level7 Alpha-chloroketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Alpha-haloketones
• Direct Parent: Alpha-chloroketones
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-chloroketone - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group.
• External Descriptors: ketone

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Slightly soluble in water and acetone.
• Sensitivity: Heatand moisture sensitive
• Refractive Index: 1.511
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 204°C
• Melt Point(°C): −6-2 °C (lit.)
• Molecular Weight: 264.700 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 263.805 Da
• Monoisotopic Mass: 261.808 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 124.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Qianfu Zhang, Zhixuan Li, Sihan Zhou, Ji Li.  (2024)  Regenerative Outcomes of Combining siCOL1A2 Hydrogel with Acupuncture in a Rat Model of Chronic Intervertebral Disc Degeneration.  Bioengineering-Basel,  11  (11): (1066).  [PMID:39593726] [10.3390/bioengineering11111066]

2. Yini Huangfu, Zhezhe Zhao, Xiang Liu, Jingrong Wang, Yufeng Zhang, Tingting Lan, Yonglan Wang, Chenxuan Wu, Ju Zhang, Pingsheng Huang, Chuangnian Zhang, Anjie Dong, Zujian Feng, Deling Kong, Weiwei Wang.  (2025)  An Off-the-Shelf Artificial Blood Clot Hydrogel Neutralizing Multiple Proinflammatory Mediators for Pro-Regenerative Periodontitis Treatment.  Advanced Science,      [PMID:40433947] [10.1002/advs.202504106]