1-(4-Bromo-2-hydroxyphenyl)-2-(2,5-dibromophenyl)ethanone - ≥97% , CAS No.1403991-85-4

CAS: 1403991-85-4 Cat. No.: B1040144 Peso molecular: 448.93 PubChem CID: 101043295

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1Br)O)C(=O)CC2=C(C=CC(=C2)Br)Br
• IUPAC Name: 1-(4-bromo-2-hydroxyphenyl)-2-(2,5-dibromophenyl)ethanone
• InChIKey: PRKVOZSIFWDNAM-UHFFFAOYSA-N
• INCHI: 1S/C14H9Br3O2/c15-9-2-4-12(17)8(5-9)6-13(18)11-3-1-10(16)7-14(11)19/h1-5,7,19H,6H2
• Isómeros SMILES: C1=CC(=C(C=C1Br)O)C(=O)CC2=C(C=CC(=C2)Br)Br
• PubChem CID: 101043295
• Peso molecular: 448.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Alkyl-phenylketones M-bromophenols Benzoyl derivatives Aryl alkyl ketones Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Vinylogous acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Phenylketone - Benzoyl - 3-halophenol - 3-bromophenol - Aryl ketone - Aryl alkyl ketone - 1-hydroxy-4-unsubstituted benzenoid - Bromobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Benzenoid - Vinylogous acid - Ketone - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Propiedades químicas y físicas

• Peso molecular: 448.930 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 447.813 Da
• Monoisotopic Mass: 445.815 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 324.000
• 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