Phenol-2,4,6-d₃ - ≥98 atom% D,≥99% , CAS No.7329-50-2

CAS: 7329-50-2 Cat. No.: P464695 Formule: D₃C₆H₂OH Poids moléculaire: 97.13 Numéro CE: 685-254-6

GRADE & PURITY ≥98 atom% D,≥99%

Synonyms

2,4,6-trideuteriophenol | Phen-2,4,6-d3-ol | 2,4,6-Phenol-d3 | AKOS015913303 | Phenol-2,4,6-d3, 98 atom % D | D99569 | Phenol-2,4,6-d3 | Phenol-2,4,6-d3,OD

Storage

Room temperature

Specifications

Synonymes

2,4,6-trideuteriophenol | Phen-2,4,6-d3-ol | 2,4,6-Phenol-d3 | AKOS015913303 | Phenol-2,4,6-d3, 98 atom % D | D99569 | Phenol-2,4,6-d3 | Phenol-2,4,6-d3,OD

Spécifications et pureté

≥98 atom% D,≥99%

Conditions de stockage de stockage

Room temperature

Pureté

≥98 atom% D,≥99%

Noms et identifiants

Sourires canoniques

C1=CC=C(C=C1)O

IUPAC Name

2,4,6-trideuteriophenol

InChIKey

ISWSIDIOOBJBQZ-NHPOFCFZSA-N

INCHI

1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1D,4D,5D

Isomères SMILES

[2H]C1=CC(=C(C(=C1)[2H])O)[2H]

WGK Allemagne

3

Poids moléculaire

97.13

Reaxy-Rn

969616

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969616&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• 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

• Point d'éclair (°F): 174.2 °F
• Point d'éclair (°C): 79 °C
• Poids moléculaire: 97.130 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 97.0607 Da
• Monoisotopic Mass: 97.0607 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.100
• 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