Methyl bromoacetate-2,2-d₂ - ≥98 atom% D , CAS No.163886-16-6

CAS: 163886-16-6 Cat. No.: M471946 Summenformel: BrCD₂CO₂CH₃ Molekulargewicht: 154.99 EG-Nummer: 693-205-5

GRADE & PURITY ≥98 atom% D

Synonyms

D97884 | Methyl bromoacetate-2,2-d2 | methyl 2-bromo-2,2-dideuterioacetate | Methyl bromo(~2~H_2_)acetate | methyl 2-bromo(?H?)acetate | DTXSID10583970 | J-010099 | Methyl bromoacetate-2,2-d2, 98 atom % D | SCHEMBL1331337

Storage

Room temperature

Specifications

Synonyme

D97884 | Methyl bromoacetate-2,2-d2 | methyl 2-bromo-2,2-dideuterioacetate | Methyl bromo(~2~H_2_)acetate | methyl 2-bromo(?H?)acetate | DTXSID10583970 | J-010099 | Methyl bromoacetate-2,2-d2, 98 atom % D | SCHEMBL1331337

Spezifikationen & Reinheit

≥98 atom% D

Storage

Room temperature

Reinheit

≥98 atom% D

Namen und Kennungen

Kanonisches Lächeln

COC(=O)CBr

IUPAC Name

methyl 2-bromo-2,2-dideuterioacetate

InChIKey

YDCHPLOFQATIDS-CBTSVUPCSA-N

INCHI

1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3/i2D2

Isomere SMILES

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

UN-Nummer

2643

Molekulargewicht

154.99

Reaxy-Rn

506256

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506256&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Ebene5 Carboxylic acid esters
          • Ebene6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - 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
• Beschreibung: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl 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

Chemische und physikalische Eigenschaften

• Brechungsindex: n20/D 1.458 (lit.)
• Flammpunkt (°F): 147.2 °F - closed cup
• Flammpunkt (°C): 64.00 °C - closed cup
• Siedepunkt (°C): 51-52℃/15mmHg (lit.)
• Molekulargewicht: 154.990 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 153.96 Da
• Monoisotopic Mass: 153.96 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 52.800
• 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