2-Chloroethanol-1,1,2,2-d₄ - ≥98 atom% D , CAS No.117067-62-6

CAS: 117067-62-6 Cat. No.: C471918 Molecular Weight: 84.54 EC Number: 693-240-6

GRADE & PURITY ≥98 atom% D

Synonyms

DTXSID70583835 | AKOS015910283 | 2-Chloroethanol-1,1,2,2-d4, 98 atom % D | 2-Chloroethanol D4 | 2-Chloroethanol-1,1,2,2-d4 | 2-chloro-1,1,2,2-tetradeuterioethanol | 2-Chloroethanol D4 1000 microg/mL in Methanol | 2-Chloroethanol (1,1,2,2-d4); 2-Chloro-1,1

Storage

Room temperature

Specifications

Synonyms

DTXSID70583835 | AKOS015910283 | 2-Chloroethanol-1, 1, 2, 2-d4, 98 atom % D | 2-Chloroethanol D4 | 2-Chloroethanol-1, 1, 2, 2-d4 | 2-chloro-1, 1, 2, 2-tetradeuterioethanol | 2-Chloroethanol D4 1000 microg/mL in Methanol | 2-Chloroethanol (1, 1, 2, 2-d4); 2-Chloro-1, 1

Specifications & Purity

≥98 atom% D

Storage

Room temperature

Purity

≥98 atom% D

Names and Identifiers

• Canonical Smiles: C(CCl)O
• IUPAC Name: 2-chloro-1,1,2,2-tetradeuterioethanol
• InChIKey: SZIFAVKTNFCBPC-LNLMKGTHSA-N
• INCHI: 1S/C2H5ClO/c3-1-2-4/h4H,1-2H2/i1D2,2D2
• Isomeric SMILES: [2H]C([2H])(C([2H])([2H])Cl)O
• Molecular Weight: 84.54
• Reaxy-Rn: 6496255
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6496255&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Halohydrins
      • Subclass Chlorohydrins

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Halohydrins
• Subclass: Chlorohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorohydrins
• Alternative Parents: Primary alcohols Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Chlorohydrin - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organochloride - Alkyl halide - Alkyl chloride - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
• 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

• Molecular Weight: 84.540 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 84.028 Da
• Monoisotopic Mass: 84.028 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 10.000
• Isotope Atom Count: 4
• 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