2-(2,4-Dichlorophenyl)-3-(dimethylamino)-acrylonitrile , CAS No.339009-45-9

CAS: 339009-45-9 Cat. No.: D1262185 Formula: C₁₁H₁₀Cl₂N₂ Peso molecolare: 241.12 PubChem CID: 738001

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: CN(C)C=C(C#N)C1=C(C=C(C=C1)Cl)Cl
• IUPAC Name: (Z)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enenitrile
• InChIKey: QTBMTYBKXIUHHH-BQYQJAHWSA-N
• INCHI: 1S/C11H10Cl2N2/c1-15(2)7-8(6-14)10-4-3-9(12)5-11(10)13/h3-5,7H,1-2H3/b8-7+
• Isomeri SMILES: CN(C)/C=C(\C#N)/C1=C(C=C(C=C1)Cl)Cl
• PubChem CID: 738001
• Peso molecolare: 241.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Styrenes Aryl chlorides Trialkylamines Nitriles Enamines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Styrene - Aryl chloride - Aryl halide - Tertiary aliphatic amine - Tertiary amine - Nitrile - Carbonitrile - Enamine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 66-69°
• Peso molecolare: 241.110 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 240.022 Da
• Monoisotopic Mass: 240.022 Da
• Topological Polar Surface Area: 27.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 290.000
• 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