Ethyl 4-(4-bromophenoxy)butanoate , CAS No.157245-87-9

CAS: 157245-87-9 Cat. No.: E1036993 Fórmula: C₁₂H₁₅BrO₃ Peso molecular: 287.15 PubChem CID: 21812848

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)CCCOC1=CC=C(C=C1)Br
• IUPAC Name: ethyl 4-(4-bromophenoxy)butanoate
• InChIKey: QYSNTPAUIDBKKV-UHFFFAOYSA-N
• INCHI: 1S/C12H15BrO3/c1-2-15-12(14)4-3-9-16-11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3
• SMILES isoméricas: CCOC(=O)CCCOC1=CC=C(C=C1)Br
• PubChem CID: 21812848
• Peso molecular: 287.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Fatty acid esters 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: Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Fatty acid ester - Halobenzene - Aryl halide - Aryl bromide - Monocyclic benzene moiety - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 287.150 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 286.02 Da
• Monoisotopic Mass: 286.02 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 200.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 157245-87-9, the molecular formula is C12H15BrO3, and the molecular weight is 287.15 g/mol. InChIKey QYSNTPAUIDBKKV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.