3，3-Dibromo-2-oxopropanoic acid - ≥95% , CAS No.600-35-1

CAS: 600-35-1 Cat. No.: D695623 Peso molecular: 245.85 PubChem CID: 120293

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C(C(=O)C(=O)O)(Br)Br
• IUPAC Name: 3,3-dibromo-2-oxopropanoic acid
• InChIKey: UPWSEHPIDUSFRO-UHFFFAOYSA-N
• INCHI: 1S/C3H2Br2O3/c4-2(5)1(6)3(7)8/h2H,(H,7,8)
• Isómeros SMILES: C(C(=O)C(=O)O)(Br)Br
• CAS alternativo: 600-35-1
• PubChem CID: 120293
• Peso molecular: 245.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Keto acids and derivatives
      • Subclass Alpha-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Keto acids and derivatives
• Subclass: Alpha-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-keto acids and derivatives
• Alternative Parents: Alpha-hydroxy ketones Alpha-haloketones Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-keto acid - Alpha-haloketone - Alpha-hydroxy ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl bromide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
• 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

Propiedades químicas y físicas

• Peso molecular: 245.850 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 245.835 Da
• Monoisotopic Mass: 243.837 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 120.000
• Isotope Atom Count: 0
• 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