N-(3-cyanophenyl)acetamide - ≥96% , CAS No.58202-84-9

CAS: 58202-84-9 Cat. No.: N1071159 분자식: C₉H₈N₂O 분자량: 160.18 EC 번호: 809-278-5 PubChem CID: 737204

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

사양 및 순도

≥96%

보관 조건

Room temperature

순수함

≥96%

이름과 식별자

• 정식 스마일: CC(=O)NC1=CC=CC(=C1)C#N
• IUPAC Name: N-(3-cyanophenyl)acetamide
• InChIKey: KXBIARKNAZXRGC-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O/c1-7(12)11-9-4-2-3-8(5-9)6-10/h2-5H,1H3,(H,11,12)
• 이성체 SMILES: CC(=O)NC1=CC=CC(=C1)C#N
• PubChem CID: 737204
• 분자량: 160.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Benzonitriles Acetamides Secondary carboxylic acid amides Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Benzonitrile - N-arylamide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 160.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• 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: 216.000
• 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