2-フェニルアセトアミド - ≥98%(N) , CAS No.103-81-1

CAS: 103-81-1 Cat. No.: P160461 分子式: C₈H₉NO 分子量: 135.17 Beilstein Registry Number: 10(2)117 EC番号: 203-147-0 PubChem CID: 7680

GRADE & PURITY ≥98%(N)

Synonyms

DTXSID1059282 | phenyl acetamide | 46AFC744-1FF7-4816-B1C1-7C9995F369E8 | Benzeneacetamide | benzene-acetamide | NSC1877 | NSC-1877 | SY017094 | CHEBI:16562 | PD155928 | .ALPHA.-PHENYLACETAMIDE [MI] | 2-PHENYLACETAMIDE | 2-phenyl-Acetamide | beta-Phenyl-a

Storage

Room temperature

Shipped In

ノーマル

Specifications

同義語

DTXSID1059282 | phenyl acetamide | 46AFC744-1FF7-4816-B1C1-7C9995F369E8 | Benzeneacetamide | benzene-acetamide | NSC1877 | NSC-1877 | SY017094 | CHEBI:16562 | PD155928 | .ALPHA.-PHENYLACETAMIDE [MI] | 2-PHENYLACETAMIDE | 2-phenyl-Acetamide | beta-Phenyl-a

仕様と純度

≥98%(N)

保管条件

Room temperature

入荷

ノーマル

純度

≥98%(N)

名前と識別子

• パブケム・シド: 488180524
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488180524
• カノニカル・スマイル: C1=CC=C(C=C1)CC(=O)N
• IUPAC Name: 2-phenylacetamide
• InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
• 異性体SMILES: C1=CC=C(C=C1)CC(=O)N
• RTECS: AC7705000
• PubChem CID: 7680
• 分子量: 135.17
• Beilstein: 10(2)117
• Reaxy-Rn: 507886

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Phenylacetamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: Primary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetamide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
• External Descriptors: a small molecule

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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in methanol.
• 融点（°C）: 156 °C
• 分子量: 135.160 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 135.068 Da
• Monoisotopic Mass: 135.068 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• 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

参考文献

1. Shaoyang Hu, Han Yeong Kaw, Lizhong Zhu, Wei Wang.  (2022)  Formation and Cytotoxicity of Halophenylacetamides: A New Group of Nitrogenous Aromatic Halogenated Disinfection Byproducts in Drinking Water.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:35175050] [10.1021/acs.est.1c08419]

2. Yajun Li, Kui Wu, Lei Liang.  (2019)  Solubility behavior of 2-phenylacetamide in sixteen pure solvents and dissolution properties of solution.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2019.111264]