Dichloroacetyl chloride - ≥98% , CAS No.79-36-7

CAS: 79-36-7 Cat. No.: D106078 Molecular Weight: 147.39 Beilstein Registry Number: 1209426 EC Number: 201-199-9

GRADE & PURITY ≥98%

Synonyms

UNII-52O60099FY | Dichloroethanoyl chloride | EINECS 201-199-9 | EN300-20015 | BRN 1209426 | UN 1765 | Dichloracetyl chloride | Epitope ID:137344 | .alpha.,.alpha.-Dichloroacetyl chloride | Dichloroacetyl chloride [UN1765] [Corrosive] | DTXCID004965 | CH

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

UNII-52O60099FY | Dichloroethanoyl chloride | EINECS 201-199-9 | EN300-20015 | BRN 1209426 | UN 1765 | Dichloracetyl chloride | Epitope ID:137344 | .alpha., .alpha.-Dichloroacetyl chloride | Dichloroacetyl chloride [UN1765] [Corrosive] | DTXCID004965 | CH

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: C(C(=O)Cl)(Cl)Cl
• IUPAC Name: 2,2-dichloroacetyl chloride
• InChIKey: FBCCMZVIWNDFMO-UHFFFAOYSA-N
• INCHI: 1S/C2HCl3O/c3-1(4)2(5)6/h1H
• Isomeric SMILES: C(C(=O)Cl)(Cl)Cl
• WGK Germany: 2
• RTECS: AO6650000
• UN Number: 1765
• Packing Group: II
• Molecular Weight: 147.39
• Beilstein: 1209426
• Reaxy-Rn: 1209426
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1209426&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Acyl halides
      • Subclass Acyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Acyl halides
• Subclass: Acyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyl chlorides
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
• External Descriptors: acyl chloride

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Ether
• Sensitivity: Moisture sensitive
• Refractive Index: 1.4591
• Boil Point(°C): 107-108°C
• Molecular Weight: 147.380 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 145.909 Da
• Monoisotopic Mass: 145.909 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 59.800
• 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. Yan-Ling Luo, Jing-Yu Fu, Feng Xu, Ya-Shao Chen, Bin Zhang.  (2014)  Thermosensitive AB4 four-armed star PNIPAM-b-HTPB multiblock copolymer micelles for camptothecin drug release.  JOURNAL OF BIOMATERIALS SCIENCE-POLYMER EDITION,      [PMID:24236748] [10.1080/09205063.2013.858382]

2. Zhenyan Zhou, Lei Wang, ShouCai Yan, Ziang Liu, Rensong Sun, Yuan Qiao, Engin Umut Akkaya.  (2024)  Reversing Reprogramming of Cancer Cell Metabolism by Singlet Oxygen Triggered Release of Dichloroacetate Enhances Photodynamic Cytotoxicity.  ChemPhotoChem,      [PMID:] [10.1002/cptc.202400096]