Ethyl 2-(2-bromophenoxy)propanoate - ≥97% , CAS No.832737-55-0

CAS: 832737-55-0 Cat. No.: E1312681 Molecular Weight: 273.126 PubChem CID: 17024581

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C)OC1=CC=CC=C1Br
• IUPAC Name: ethyl 2-(2-bromophenoxy)propanoate
• InChIKey: SXTNXTUVKGTSCK-UHFFFAOYSA-N
• INCHI: 1S/C11H13BrO3/c1-3-14-11(13)8(2)15-10-7-5-4-6-9(10)12/h4-8H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(C)OC1=CC=CC=C1Br
• PubChem CID: 17024581
• Molecular Weight: 273.126

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass 2-phenoxypropionic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: 2-phenoxypropionic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenoxypropionic acid esters
• Alternative Parents: Phenoxyacetic acid derivatives Phenoxy compounds Phenol ethers Bromobenzenes Alkyl aryl ethers Carboxylic acid esters Vinyl bromides Monocarboxylic acids and derivatives Bromoalkenes Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenoxypropionic acid ester - Phenoxyacetate - Phenoxy compound - Phenol ether - Halobenzene - Bromobenzene - Alkyl aryl ether - Carboxylic acid ester - Bromoalkene - Haloalkene - Vinyl halide - Vinyl bromide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester.
• 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: 273.120 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 272.005 Da
• Monoisotopic Mass: 272.005 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 208.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1