3-etil-4-hidroximetil-benzonitrilo - ≥95% , CAS No.202522-03-0

CAS: 202522-03-0 Cat. No.: E731457 Fórmula: C₁₀H₁₁NO Peso molecular: 161.2 PubChem CID: 24971956

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Propriedades do produto

• ALogP: 1.6

Nomes e identificadores

• Sorrisos canónicos: CCC1=C(C=CC(=C1)C#N)CO
• IUPAC Name: 3-ethyl-4-(hydroxymethyl)benzonitrile
• InChIKey: WSNJZBSPUZABSU-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO/c1-2-9-5-8(6-11)3-4-10(9)7-12/h3-5,12H,2,7H2,1H3
• SMILES isoméricas: CCC1=C(C=CC(=C1)C#N)CO
• PubChem CID: 24971956
• Peso molecular: 161.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Benzonitriles Nitriles Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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: 161.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 161.084 Da
• Monoisotopic Mass: 161.084 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 182.000
• 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