N-(4-chloro-2-nitrophenyl)-2,2-dimethylpropanamide - ≥95% , CAS No.150783-39-4

CAS: 150783-39-4 Cat. No.: N994555 Peso molecular: 256.680 Número EC: 659-339-3

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: CC(C)(C)C(=O)NC1=C(C=C(C=C1)Cl)[N+](=O)[O-]
• IUPAC Name: N-(4-chloro-2-nitrophenyl)-2,2-dimethylpropanamide
• InChIKey: IOGMTRJJIWRGJR-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClN2O3/c1-11(2,3)10(15)13-8-5-4-7(12)6-9(8)14(16)17/h4-6H,1-3H3,(H,13,15)
• Peso molecular: 256.680

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Anilides Nitroaromatic compounds N-arylamides Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organochlorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Organic nitrogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Propiedades químicas y físicas

• Peso molecular: 256.680 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 256.061 Da
• Monoisotopic Mass: 256.061 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 309.000
• 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