2-(2,4-Dichlorobenzoyl)-3-(dimethylamino)acrylonitrile - ≥95% , CAS No.138716-56-0

CAS: 138716-56-0 Cat. No.: D1003517 Peso molecular: 269.13 PubChem CID: 19991824

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN(C)C=C(C#N)C(=O)C1=C(C=C(C=C1)Cl)Cl
• IUPAC Name: (E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
• InChIKey: YZCIMQOXZWNHSQ-BQYQJAHWSA-N
• INCHI: 1S/C12H10Cl2N2O/c1-16(2)7-8(6-15)12(17)10-4-3-9(13)5-11(10)14/h3-5,7H,1-2H3/b8-7+
• Isómeros SMILES: CN(C)/C=C(\C#N)/C(=O)C1=C(C=C(C=C1)Cl)Cl
• PubChem CID: 19991824
• Peso molecular: 269.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Benzoyl derivatives Aryl ketones Aryl chlorides Alpha-branched alpha,beta-unsaturated ketones Vinylogous halides Vinylogous amides Enones Acryloyl compounds Trialkylamines Nitriles Enamines Allylamines Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - 1,3-dichlorobenzene - Aryl ketone - Aryl chloride - Aryl halide - Alpha-branched alpha,beta-unsaturated-ketone - Acryloyl-group - Enone - Vinylogous amide - Vinylogous halide - Alpha,beta-unsaturated ketone - Tertiary aliphatic amine - Tertiary amine - Ketone - Allylamine - Enamine - Carbonitrile - Nitrile - Organooxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxide - Cyanide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 269.120 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 268.017 Da
• Monoisotopic Mass: 268.017 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 370.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1