7-(4-bromophényl)-4，7-dioxoheptanoate d'éthyle - ≥95% , CAS No.1208318-08-4

CAS: 1208318-08-4 Cat. No.: E734318 Formule: C₁₅H₁₇BrO₄ Poids moléculaire: 341.2 PubChem CID: 58297650

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CCOC(=O)CCC(=O)CCC(=O)C1=CC=C(C=C1)Br

IUPAC Name

ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate

InChIKey

VGGJLBJOBCTBJD-UHFFFAOYSA-N

INCHI

1S/C15H17BrO4/c1-2-20-15(19)10-8-13(17)7-9-14(18)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3

Isomères SMILES

CCOC(=O)CCC(=O)CCC(=O)C1=CC=C(C=C1)Br

PubChem CID

58297650

Poids moléculaire

341.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Bromobenzenes Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Gamma-keto acid - Aryl alkyl ketone - Bromobenzene - Fatty acid ester - Halobenzene - Keto acid - Aryl halide - Fatty acyl - Aryl bromide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 341.200 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 340.031 Da
• Monoisotopic Mass: 340.031 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 346.000
• 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