2，5-Dihydroxybenzonitrile - ≥97% , CAS No.4640-29-3

CAS: 4640-29-3 Cat. No.: D694622 Peso molecular: 135.12 PubChem CID: 78374

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Propiedades del producto

• ALogP: 1.5

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1O)C#N)O
• IUPAC Name: 2,5-dihydroxybenzonitrile
• InChIKey: APGLXTXFTYAQKC-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO2/c8-4-5-3-6(9)1-2-7(5)10/h1-3,9-10H
• Isómeros SMILES: C1=CC(=C(C=C1O)C#N)O
• PubChem CID: 78374
• Peso molecular: 135.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinones
• Alternative Parents: Benzonitriles 1-hydroxy-2-unsubstituted benzenoids Nitriles Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroquinone - Benzonitrile - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroquinones. These are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4.
• 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

Propiedades químicas y físicas

• Peso molecular: 135.120 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 135.032 Da
• Monoisotopic Mass: 135.032 Da
• Topological Polar Surface Area: 64.300 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