2,4-Dimethylphenol-3,5,6-d₃ - ≥98 atom% D,≥98% , CAS No.93951-75-8

CAS: 93951-75-8 Cat. No.: D472061 Peso molecular: 125.18 Número EC: 693-749-3

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

AKOS015902801 | DTXSID60584457 | 2,4-Dimethylphenol-3,5,6-d3 | 2,4-xylenol-d3 | 2,4-Dimethylphenol D3 (3,5,6 D3) 100 microg/mL in Acetone | 2,3,5-trideuterio-4,6-dimethylphenol | D98952 | 2,4-dimethylphenol-3,5,6 d3 | 2,4-Dimethylphenol-3,5,6-d3, 98 atom

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

AKOS015902801 | DTXSID60584457 | 2, 4-Dimethylphenol-3, 5, 6-d3 | 2, 4-xylenol-d3 | 2, 4-Dimethylphenol D3 (3, 5, 6 D3) 100 microg/mL in Acetone | 2, 3, 5-trideuterio-4, 6-dimethylphenol | D98952 | 2, 4-dimethylphenol-3, 5, 6 d3 | 2, 4-Dimethylphenol-3, 5, 6-d3, 98 atom

Especificaciones y pureza

≥98 atom% D, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light, Desiccated

Enviado en

Wet ice

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

Pureza

≥98 atom% D, ≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1)O)C
• IUPAC Name: 2,3,5-trideuterio-4,6-dimethylphenol
• InChIKey: KUFFULVDNCHOFZ-QGZYMEECSA-N
• INCHI: 1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3/i3D,4D,5D
• Isómeros SMILES: [2H]C1=C(C(=C(C(=C1C)[2H])C)O)[2H]
• Peso molecular: 125.18
• Reaxy-Rn: 636244
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636244&ln=

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 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Xylenol - M-xylene - P-cresol - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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

• Sensibilidad: Moisture sensitive；Light sensitive
• Punto de ebullición (°C): 211-212 °C (lit.)
• Punto de fusión (°C): 22-23 °C (lit.)
• Peso molecular: 125.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 125.092 Da
• Monoisotopic Mass: 125.092 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 90.600
• Isotope Atom Count: 3
• 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