Ethyl-3-bromopropionate-d4 - ≥98%,≥95atom%D , CAS No.14341-55-0

CAS: 14341-55-0 Cat. No.: E1303590 Formule: C₅H₅D₄BrO₂ Poids moléculaire: 185.05 PubChem CID: 12318832

GRADE & PURITY ≥98%,≥95atom%D

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%,≥95atom%D

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%,≥95atom%D

Noms et identifiants

• Sourires canoniques: CCOC(=O)CCBr
• IUPAC Name: ethyl 3-bromo-2,2,3,3-tetradeuteriopropanoate
• InChIKey: FQTIYMRSUOADDK-KHORGVISSA-N
• INCHI: 1S/C5H9BrO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3/i3D2,4D2
• Isomères SMILES: [2H]C([2H])(C(=O)OCC)C([2H])([2H])Br
• PubChem CID: 12318832
• Poids moléculaire: 185.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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

Propriétés chimiques et physiques

• Poids moléculaire: 185.050 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 184.004 Da
• Monoisotopic Mass: 184.004 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 72.800
• 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