N-(2-Acetylphenyl)acetamide - ≥98% , CAS No.5234-26-4

CAS: 5234-26-4 Cat. No.: N693724 분자식: C₁₀H₁₁NO₂ 분자량: 177.19 PubChem CID: 21306

GRADE & PURITY ≥98%

Synonyms

2-Acetamidoacetophenone

Storage

Room temperature

Specifications

동의어

2-Acetamidoacetophenone

사양 및 순도

≥98%

보관 조건

Room temperature

순수함

≥98%

이름과 식별자

• 정식 스마일: CC(=O)C1=CC=CC=C1NC(=O)C
• IUPAC Name: N-(2-acetylphenyl)acetamide
• InChIKey: YSZGCNKBKQQPAH-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO2/c1-7(12)9-5-3-4-6-10(9)11-8(2)13/h3-6H,1-2H3,(H,11,13)
• 이성체 SMILES: CC(=O)C1=CC=CC=C1NC(=O)C
• PubChem CID: 21306
• 분자량: 177.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetanilides N-acetylarylamines Acetophenones Benzoyl derivatives Aryl alkyl ketones Vinylogous amides Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetanilide - Acetophenone - N-acetylarylamine - Anilide - Benzoyl - Aryl alkyl ketone - N-arylamide - Monocyclic benzene moiety - Benzenoid - Acetamide - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

화학 및 물리적 특성

• 감도: Moisture sensitive
• 분자량: 177.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 213.000
• 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