2-Hydroxybenzoic-3,4,5,6-d4 acid , CAS No.78646-17-0

CAS: 78646-17-0 Cat. No.: H757610 Peso molecular: 142.15 Número EC: 881-279-3 PubChem CID: 46782907

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C(=O)O)O
• IUPAC Name: 2,3,4,5-tetradeuterio-6-hydroxybenzoic acid
• InChIKey: YGSDEFSMJLZEOE-RHQRLBAQSA-N
• INCHI: 1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/i1D,2D,3D,4D
• Isómeros SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)O)O)[2H])[2H]
• WGK Alemania: 2
• PubChem CID: 46782907
• Peso molecular: 142.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylic acids
• Alternative Parents: Benzoic acids Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylic acid - Benzoic acid - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
• 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

• Punto de inflamación (°F): 35.6 °F
• Punto de inflamación (°C): 2 °C
• Peso molecular: 142.140 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 142.057 Da
• Monoisotopic Mass: 142.057 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• Isotope Atom Count: 4
• 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