Dichloroacetic acid-d₂ - ≥98 atom% D,≥98% , CAS No.63403-57-6

CAS: 63403-57-6 Cat. No.: D472033 Formula: Cl₂CDCOOD Molecular Weight: 130.95 EC Number: 685-797-9

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

DTXSID80583846 | Dichloroacetic acid-d2 | Acetic-dacid-d,dichloro-(9ci) | SCHEMBL1332060 | dichloro(?H)ethan(?H)oic acid | Dichloroacetic acid-d2, 98 atom % D | Dichloro(~2~H_2_)acetic acid | deuterio 2,2-dichloro-2-deuterioacetate | D99682

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID80583846 | Dichloroacetic acid-d2 | Acetic-dacid-d,dichloro-(9ci) | SCHEMBL1332060 | dichloro(?H)ethan(?H)oic acid | Dichloroacetic acid-d2, 98 atom % D | Dichloro(~2~H_2_)acetic acid | deuterio 2,2-dichloro-2-deuterioacetate | D99682

Specifications & Purity

≥98 atom% D,≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98 atom% D,≥98%

Names and Identifiers

Pubchem Sid

508812170

Canonical Smiles

C(C(=O)O)(Cl)Cl

IUPAC Name

deuterio 2,2-dichloro-2-deuterioacetate

InChIKey

JXTHNDFMNIQAHM-PFUFQJKNSA-N

INCHI

1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/i1D/hD

Isomeric SMILES

[2H]C(C(=O)O[2H])(Cl)Cl

Molecular Weight

130.95

Reaxy-Rn

1098596

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098596&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
• 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: Methanol (Sparingly)
• Sensitivity: Air and moisture sensitive
• Refractive Index: n20/D 1.4663 (lit.)
• Boil Point(°C): 194 °C (lit.)
• Melt Point(°C): 9-11 °C (lit.)
• Molecular Weight: 130.949 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 129.956 Da
• Monoisotopic Mass: 129.956 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 60.600
• Isotope Atom Count: 2
• 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