4-Amino-2-hydroxybenzonitrile - ≥95% , CAS No.67608-58-6

CAS: 67608-58-6 Cat. No.: A691444 Fórmula: C₇H₆N₂O Peso molecular: 134.14 PubChem CID: 12468682

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

C1=CC(=C(C=C1N)O)C#N

IUPAC Name

4-amino-2-hydroxybenzonitrile

InChIKey

JSZNEHKRXXALJZ-UHFFFAOYSA-N

INCHI

1S/C7H6N2O/c8-4-5-1-2-6(9)3-7(5)10/h1-3,10H,9H2

SMILES isoméricas

C1=CC(=C(C=C1N)O)C#N

PubChem CID

12468682

Peso molecular

134.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: m-Aminophenols Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Nitriles Primary amines Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenol - M-aminophenol - Benzonitrile - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carbonitrile - Nitrile - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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: 134.140 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 134.048 Da
• Monoisotopic Mass: 134.048 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 160.000
• 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