Tert-butyl 2-(bromomethyl)prop-2-enoate - ≥98%, stabilized with MEHQ , CAS No.53913-96-5

CAS: 53913-96-5 Cat. No.: T1046383 EC Number: 895-616-7 PubChem CID: 10955115

GRADE & PURITY ≥98%, stabilized with MEHQ

Storage

Room temperature

Specifications

Specifications & Purity

≥98%, stabilized with MEHQ

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)C(=C)CBr
• IUPAC Name: tert-butyl 2-(bromomethyl)prop-2-enoate
• InChIKey: AEZPDFMFNUKVCF-UHFFFAOYSA-N
• INCHI: 1S/C8H13BrO2/c1-6(5-9)7(10)11-8(2,3)4/h1,5H2,2-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)C(=C)CBr
• Alternate CAS: 53913-96-5
• PubChem CID: 10955115

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Alpha,beta-unsaturated carboxylic esters
            • Level7 Enoate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters - Alpha,beta-unsaturated carboxylic esters
• Direct Parent: Enoate esters
• Alternative Parents: Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enoate 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 enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.
• 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

Chemical and Physical Properties

• Molecular Weight: 221.090 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 220.01 Da
• Monoisotopic Mass: 220.01 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 167.000
• 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