N-(4-Chloro-2，5-dimethoxyphenyl)acetamide - ≥95% , CAS No.6938-75-6

CAS: 6938-75-6 Cat. No.: N769673 Peso molecular: 229.6602 Número EC: 164-318-2

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NC1=CC(=C(C=C1OC)Cl)OC
• InChIKey: OQKSIDOPPLSAOL-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO3/c1-6(13)12-8-5-9(14-2)7(11)4-10(8)15-3/h4-5H,1-3H3,(H,12,13)
• Isómeros SMILES: CC(=O)NC1=CC(=C(C=C1OC)Cl)OC
• Peso molecular: 229.6602

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 P-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: P-haloacetanilides
• Alternative Parents: Dimethoxybenzenes N-acetylarylamines Methoxyanilines Phenoxy compounds Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-haloacetanilide - Dimethoxybenzene - P-dimethoxybenzene - Methoxyaniline - N-acetylarylamine - Anisole - Phenol ether - N-arylamide - Phenoxy compound - Methoxybenzene - Chlorobenzene - Halobenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organopnictogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn para-substituted with a halogen atom.
• 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

• Punto de ebullición (°C): 371.3±42.0°C(Predicted)
• Punto de fusión (°C): 116-117 °C
• Peso molecular: 229.660 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 229.051 Da
• Monoisotopic Mass: 229.051 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 225.000
• 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