Catechol-d6 - ≥98 atom% D , CAS No.202656-22-2

CAS: 202656-22-2 Cat. No.: C1249836 Formule: C₆D₆O₂ Poids moléculaire: 116.15 Numéro CE: 689-427-7 PubChem CID: 57607840

GRADE & PURITY ≥98 atom% D

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98 atom% D

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98 atom% D

Noms et identifiants

• Sourires canoniques: C1=CC=C(C(=C1)O)O
• IUPAC Name: 1,2,3,4-tetradeuterio-5,6-dideuteriooxybenzene
• InChIKey: YCIMNLLNPGFGHC-UDDMDDBKSA-N
• INCHI: 1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/i1D,2D,3D,4D/hD2
• Isomères SMILES: [2H]C1=C(C(=C(C(=C1[2H])O[2H])O[2H])[2H])[2H]
• PubChem CID: 57607840
• Poids moléculaire: 116.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Catechols
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Catechol - 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 catechols. These are compounds containing a 1,2-benzenediol moiety.
• 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: 116.150 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 116.074 Da
• Monoisotopic Mass: 116.074 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 62.900
• Isotope Atom Count: 6
• 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