4',5'-Dimethyl-2'-nitroacetanilide - ≥95% , CAS No.6970-77-0

CAS: 6970-77-0 Cat. No.: D1361789 Número CE: 654-685-1 PubChem CID: 247472

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CC1=CC(=C(C=C1C)[N+](=O)[O-])NC(=O)C
• IUPAC Name: N-(4,5-dimethyl-2-nitrophenyl)acetamide
• InChIKey: DNUIVCQNUPJXIA-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O3/c1-6-4-9(11-8(3)13)10(12(14)15)5-7(6)2/h4-5H,1-3H3,(H,11,13)
• SMILES isoméricas: CC1=CC(=C(C=C1C)[N+](=O)[O-])NC(=O)C
• CAS alternativo: 6970-77-0
• PubChem CID: 247472
• Número NSC: 62092

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: Nitrotoluenes Nitrobenzenes N-acetylarylamines o-Xylenes Nitroaromatic compounds Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - O-xylene - Xylene - N-arylamide - Acetamide - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl 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

Propriedades químicas e físicas

• Peso molecular: 208.210 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 208.085 Da
• Monoisotopic Mass: 208.085 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 262.000
• 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