3-Ethyl-4-hydroxy-5-methylbenzonitrile - ≥98% , CAS No.4909-95-9

CAS: 4909-95-9 Cat. No.: E1313471 Formule: C₁₀H₁₁NO Poids moléculaire: 161.2 Numéro CE: 872-341-0

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CCC1=C(C(=CC(=C1)C#N)C)O

IUPAC Name

3-ethyl-4-hydroxy-5-methylbenzonitrile

InChIKey

XIRUBRCWEBCUOG-UHFFFAOYSA-N

INCHI

1S/C10H11NO/c1-3-9-5-8(6-11)4-7(2)10(9)12/h4-5,12H,3H2,1-2H3

Poids moléculaire

161.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Ortho cresols
• Alternative Parents: Benzonitriles Toluenes Nitriles Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-cresol - Benzonitrile - Toluene - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 161.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• 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: 193.000
• 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