Acetyl chloride-d₃ - ≥98 atom% D3 , CAS No.19259-90-6

CAS: 19259-90-6 Cat. No.: A121289 Molecular Weight: 81.52 EC Number: 242-925-4

GRADE & PURITY ≥98 atom% D3

Synonyms

CHEBI:192401 | Acetyl chloride-d3, 99 atom % D | J-012456 | AS-75517 | Acetylchloride-d3 | (?H?)acetyl chloride | D98798 | 2,2,2-trideuterioacetyl chloride | Acetyl-d3 chloride (6CI,7CI,8CI,9CI) | acetyl-d3 chloride | ACETYL CHLORIDE-D3-D | Acetyl chlorid

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

CHEBI:192401 | Acetyl chloride-d3, 99 atom % D | J-012456 | AS-75517 | Acetylchloride-d3 | (?H?)acetyl chloride | D98798 | 2, 2, 2-trideuterioacetyl chloride | Acetyl-d3 chloride (6CI, 7CI, 8CI, 9CI) | acetyl-d3 chloride | ACETYL CHLORIDE-D3-D | Acetyl chlorid

Specifications & Purity

≥98 atom% D3

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥98 atom% D3

Names and Identifiers

• Canonical Smiles: CC(=O)Cl
• IUPAC Name: 2,2,2-trideuterioacetyl chloride
• InChIKey: WETWJCDKMRHUPV-FIBGUPNXSA-N
• INCHI: 1S/C2H3ClO/c1-2(3)4/h1H3/i1D3
• Isomeric SMILES: [2H]C([2H])([2H])C(=O)Cl
• Alternate CAS: 75-36-5 (Unlabeled)
• Molecular Weight: 81.52
• Reaxy-Rn: 605303
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605303&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
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Carbonyl group - 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: 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

• Sensitivity: light & moisture sensitive
• Refractive Index: 1.3865
• Flash Point(°F): 41.0 °F
• Flash Point(°C): 5 °C
• Boil Point(°C): 52°C
• Melt Point(°C): -112°C
• Molecular Weight: 81.510 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 81.0061 Da
• Monoisotopic Mass: 81.0061 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 33.000
• Isotope Atom Count: 3
• 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-Qing Chen, Hong Shen, Ru-Jie Yang, Jian-Bo Wan.  (2021)  Accurate quantification of endogenous N-acylethanolamides by chemical isotope labeling coupled with liquid chromatography-tandem mass spectrometry.  ANALYTICA CHIMICA ACTA,      [PMID:34535247] [10.1016/j.aca.2021.338839]

2. Jun-Yi Zhou, Yan-Qing Chen, Guang Hu, Haiyu Zhao, Jian-Bo Wan.  (2024)  An integrated strategy for in-depth profiling of N-acylethanolamines in biological samples by UHPLC-HRMS.  ANALYTICA CHIMICA ACTA,      [PMID:39396319] [10.1016/j.aca.2024.343262]