1,3-Dichloroacetone - ≥95% , CAS No.534-07-6

CAS: 534-07-6 Cat. No.: D463471 Molecular Weight: 126.97 EC Number: 208-585-6

GRADE & PURITY ≥95%

Synonyms

NSC8745 | NSC-8745 | alpha,alpha'-Dichloroacetone | EN300-20702 | 1,3-bis(chloranyl)propan-2-one | 4-01-00-03219 (Beilstein Handbook Reference) | 1,3-Dichloro-2-propanone | BISCHLOROMETHYL KETONE [HSDB] | F0001-1383 | InChI=1/C3H4Cl2O/c4-1-3(6)2-5/h1-2H |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Overview

1,3-Dichloroacetone has been identified as a metabolite of 1,3-dichloropropanol by TLC. Kinetics of the reversible hydration of 1,3-dichloroacetone have been studied spectrophotometrically in solutions of water in dioxan and in acetonitrile.1,3-Dichloroacetone was used as acceptor substrate in the cross-aldol reaction with donor substrates such as acetone, cyclopentanone and cyclohexanone.

Specifications

Synonyms

NSC8745 | NSC-8745 | alpha, alpha'-Dichloroacetone | EN300-20702 | 1, 3-bis(chloranyl)propan-2-one | 4-01-00-03219 (Beilstein Handbook Reference) | 1, 3-Dichloro-2-propanone | BISCHLOROMETHYL KETONE [HSDB] | F0001-1383 | InChI=1/C3H4Cl2O/c4-1-3(6)2-5/h1-2H |

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(C(=O)CCl)Cl
• IUPAC Name: 1,3-dichloropropan-2-one
• InChIKey: SUNMBRGCANLOEG-UHFFFAOYSA-N
• INCHI: 1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
• Isomeric SMILES: C(C(=O)CCl)Cl
• UN Number: 2649
• Packing Group: II
• Molecular Weight: 126.97
• Reaxy-Rn: 605456
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605456&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: Not available

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: Solubility：Soluble in water， alcohol， ether
• Flash Point(°C): 89°C
• Boil Point(°C): 172-173
• Melt Point(°C): 40-44
• Molecular Weight: 126.970 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 125.964 Da
• Monoisotopic Mass: 125.964 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 46.800
• 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. Dandan Li, Lihua Gong, Zhenyang Qiao, Congcong Zhu, Qiaojuan Jia, Huajie Kong, Shuyan Jiao.  (2020)  A highly selective colorimetric fluorescence probe for Cu2+ in aqueous media: the synthesis, DFT investigation and its application in living cells.  Analytical Methods,  12  (7): (943-950).  [PMID:] [10.1039/C9AY02590A]