Acetic acid-2,2,2-d₃ - ≥99 atom% D , CAS No.1112-02-3

CAS: 1112-02-3 Cat. No.: A474118 Summenformel: CD₃CO₂H Molekulargewicht: 63.07 EG-Nummer: 664-065-2

GRADE & PURITY ≥99 atom% D

Synonyms

2,2,2-trideuterioacetic acid | acetic-d3 | J-002542 | ACETIC-2,2,2-D3 ACID | Acetic-2,2,2-d-3 acid | ACETIC-D3 ACID(6CI,7CI,8CI,9CI) | D99177 | DTXSID50149534 | Acetic acid-C,C,C-d3 | Acetic acid-2,2,2-d3 | Acetic acid-2,2,2-d3, 99 atom % D | MFCD00190375

Storage

Room temperature

Specifications

Synonyme

2,2,2-trideuterioacetic acid | acetic-d3 | J-002542 | ACETIC-2,2,2-D3 ACID | Acetic-2,2,2-d-3 acid | ACETIC-D3 ACID(6CI,7CI,8CI,9CI) | D99177 | DTXSID50149534 | Acetic acid-C,C,C-d3 | Acetic acid-2,2,2-d3 | Acetic acid-2,2,2-d3, 99 atom % D | MFCD00190375

Spezifikationen & Reinheit

≥99 atom% D

Storage

Room temperature

Reinheit

≥99 atom% D

Namen und Kennungen

Kanonisches Lächeln

CC(=O)O

IUPAC Name

2,2,2-trideuterioacetic acid

InChIKey

QTBSBXVTEAMEQO-FIBGUPNXSA-N

INCHI

1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3

Isomere SMILES

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

WGK Deutschland

1

Molekulargewicht

63.07

Reaxy-Rn

506007

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506007&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• 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

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): 104 °F
• Flammpunkt (°C): 40 °C
• Molekulargewicht: 63.070 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 63.04 Da
• Monoisotopic Mass: 63.04 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 31.000
• 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