2-シアノアセトアニリド - ≥98%以上(HPLC) , CAS No.621-03-4

CAS: 621-03-4 Cat. No.: C153723 分子式: C₉H₈N₂O 分子量: 160.18 EC番号: 210-666-6

GRADE & PURITY ≥98%(HPLC)

Synonyms

DTXSID0060727 | phenylcarbamoyl-acetonitrile | 2-Cyano-N-phenylacetamide | 2-cyano-N-phenyl-acetamide | HMS545P13 | Z56813510 | N-Phenylcyanoacetamide | SY043058 | C2894 | 2-Cyanoacetanilide | 2-cyano-acetanilide | 7EXD3TBU3Z | BB 0218356 | 2-Cycno-N-phen

Storage

2～8℃で保存

Shipped In

濡れた氷

Specifications

同義語

DTXSID0060727 | phenylcarbamoyl-acetonitrile | 2-Cyano-N-phenylacetamide | 2-cyano-N-phenyl-acetamide | HMS545P13 | Z56813510 | N-Phenylcyanoacetamide | SY043058 | C2894 | 2-Cyanoacetanilide | 2-cyano-acetanilide | 7EXD3TBU3Z | BB 0218356 | 2-Cycno-N-phen

仕様と純度

≥98%以上(HPLC)

保管条件

2～8℃で保存

入荷

濡れた氷

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

504754361

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504754361

カノニカル・スマイル

C1=CC=C(C=C1)NC(=O)CC#N

IUPAC Name

2-cyano-N-phenylacetamide

InChIKey

XCTQPMCULSZKLT-UHFFFAOYSA-N

INCHI

1S/C9H8N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h1-5H,6H2,(H,11,12)

異性体SMILES

C1=CC=C(C=C1)NC(=O)CC#N

分子量

160.18

Reaxy-Rn

1101671

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1101671&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Secondary carboxylic acid amides Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

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作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 200 °C
• 分子量: 160.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 160.064 Da
• Monoisotopic Mass: 160.064 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 198.000
• 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