3-(Dimethylamino)-4-methylphenol - ≥95% , CAS No.119-31-3

CAS: 119-31-3 Cat. No.: M693413 Peso molecular: 151.21 PubChem CID: 8389

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)O)N(C)C
• IUPAC Name: 3-(dimethylamino)-4-methylphenol
• InChIKey: ZQFUXWBKBSWKON-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO/c1-7-4-5-8(11)6-9(7)10(2)3/h4-6,11H,1-3H3
• Isómeros SMILES: CC1=C(C=C(C=C1)O)N(C)C
• PubChem CID: 8389
• Peso molecular: 151.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Para cresols
• Alternative Parents: m-Aminophenols Dialkylarylamines Aniline and substituted anilines Aminotoluenes 1-hydroxy-2-unsubstituted benzenoids Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenol - M-aminophenol - P-cresol - Tertiary aliphatic/aromatic amine - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Tertiary amine - Amine - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring 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: 151.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 151.1 Da
• Monoisotopic Mass: 151.1 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 125.000
• 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