(E)-3-Bromo-2-methyl-acrylic acid methyl ester - ≥97% , CAS No.40053-01-8

CAS: 40053-01-8 Cat. No.: E1342024 Peso molecular: 179.01 Número EC: 858-468-4 PubChem CID: 6380870

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(=CBr)C(=O)OC
• IUPAC Name: methyl (E)-3-bromo-2-methylprop-2-enoate
• InChIKey: HQKAHZMYDADHPE-ONEGZZNKSA-N
• INCHI: 1S/C5H7BrO2/c1-4(3-6)5(7)8-2/h3H,1-2H3/b4-3+
• Isómeros SMILES: C/C(=C\Br)/C(=O)OC
• PubChem CID: 6380870
• Peso molecular: 179.01

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Clase Vinyl halides
      • Subclass Vinylogous halides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Clase: Vinyl halides
• Subclass: Vinylogous halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinylogous halides
• Alternative Parents: Methyl esters Enoate esters Vinyl bromides Monocarboxylic acids and derivatives Bromoalkenes Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Vinyl bromide - Bromoalkene - Haloalkene - Organooxygen compound - Organobromide - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as vinylogous halides. These are organic compounds containing a halogen atom, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.
• 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: 179.010 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 177.963 Da
• Monoisotopic Mass: 177.963 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 118.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1