Ethyl bromoacetate-¹³C₂ - ≥99 atom% 13C , CAS No.61898-49-5

CAS: 61898-49-5 Cat. No.: E473936 Formula: C₂¹³C₂H₇BrO₂ Peso molecolare: 168.99 Numero EC: 626-700-1

GRADE & PURITY ≥96%(SDS-PAGE)

Synonyms

DTXSID70447589 | SCHEMBL1332372 | Ethyl bromoacetate-13C2 | Ethyl Bromoacetate-1,2-13C2 | AKOS015915704 | Ethyl bromoacetate-13C2, 99 atom % 13C

Storage

Room temperature

Specifications

Sinonimi

DTXSID70447589 | SCHEMBL1332372 | Ethyl bromoacetate-13C2 | Ethyl Bromoacetate-1,2-13C2 | AKOS015915704 | Ethyl bromoacetate-13C2, 99 atom % 13C

Specifiche e purezza

≥99 atom% 13C

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥96%(SDS-PAGE)

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)CBr
• IUPAC Name: ethyl 2-bromoacetate
• InChIKey: PQJJJMRNHATNKG-CQDYUVAPSA-N
• INCHI: 1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i3+1,4+1
• Isomeri SMILES: CCO[13C](=O)[13CH2]Br
• Peso molecolare: 168.99
• Reaxy-Rn: 506456
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506456&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acid derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid derivative - 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
• Descrizione: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 168.990 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 167.97 Da
• Monoisotopic Mass: 167.97 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 62.700
• 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

Domande frequenti

What is the isotopic enrichment of this product?

This product is isotopically enriched to ≥99 atom% carbon-13. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 61898-49-5, the molecular formula is C213C2H7BrO2, and the molecular weight is 168.99 g/mol. InChIKey PQJJJMRNHATNKG-CQDYUVAPSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.