Ethyl 2-(4-bromophenyl)butanoate - ≥97% , CAS No.943742-86-7

CAS: 943742-86-7 Cat. No.: E770093 分子式: C₁₂H₁₅BrO₂ 分子量: 271.15

GRADE & PURITY ≥97%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

仕様と純度

≥97%

保管条件

Room temperature,Desiccated

入荷

Normal

純度

≥97%

名前と識別子

• カノニカル・スマイル: CCC(C1=CC=C(C=C1)Br)C(=O)OCC
• InChIKey: KHXAGVUSSBZVJS-UHFFFAOYSA-N
• INCHI: 1S/C12H15BrO2/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4H2,1-2H3
• 異性体SMILES: CCC(C1=CC=C(C=C1)Br)C(=O)OCC
• 分子量: 271.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Fatty acid esters Bromobenzenes Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Bromobenzene - Fatty acid ester - Halobenzene - Aryl bromide - Aryl halide - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organobromide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane 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

化学的性質と物理的性質

• 沸点（°C）: 313.0±17.0°C at 760 mmHg
• 分子量: 271.150 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 270.026 Da
• Monoisotopic Mass: 270.026 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 198.000
• 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