Ethyl 2-(4-bromophenoxy)acetate - ≥96% , CAS No.6964-29-0

CAS: 6964-29-0 Cat. No.: E1071733 Fórmula: C₁₀H₁₁O₃Br Peso molecular: 259.09 PubChem CID: 248825

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥96%

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)COC1=CC=C(C=C1)Br
• IUPAC Name: ethyl 2-(4-bromophenoxy)acetate
• InChIKey: BXNIXLGEPMALSW-UHFFFAOYSA-N
• INCHI: 1S/C10H11BrO3/c1-2-13-10(12)7-14-9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3
• SMILES isoméricas: CCOC(=O)COC1=CC=C(C=C1)Br
• PubChem CID: 248825
• Peso molecular: 259.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Bromobenzenes Alkyl aryl ethers Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organobromide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Propriedades químicas e físicas

• Peso molecular: 259.100 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 257.989 Da
• Monoisotopic Mass: 257.989 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 176.000
• 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