3-bromo-2,4-dimethyl-phenol - ≥97% , CAS No.74571-81-6

CAS: 74571-81-6 Cat. No.: B679863 Peso molecular: 201.06 Número EC: 827-900-3 PubChem CID: 12617734

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Propiedades del producto

• ALogP: 3

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=C(C=C1)O)C)Br
• InChIKey: ARFXFBQNZCNFHV-UHFFFAOYSA-N
• INCHI: 1S/C8H9BrO/c1-5-3-4-7(10)6(2)8(5)9/h3-4,10H,1-2H3
• Isómeros SMILES: CC1=C(C(=C(C=C1)O)C)Br
• PubChem CID: 12617734
• Peso molecular: 201.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Xylenols
• Alternative Parents: m-Xylenes Para cresols Ortho cresols M-bromophenols Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Xylenol - M-xylene - P-cresol - O-cresol - 3-halophenol - 3-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as xylenols. These are aromatic compounds that contain a xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups, and at least one hydroxyl group.
• 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: 201.060 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 199.984 Da
• Monoisotopic Mass: 199.984 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• 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