2-Aminobenzene-1，4-diol - ≥95% , CAS No.20734-68-3

CAS: 20734-68-3 Cat. No.: A701497 Molecular Weight: 125.13 PubChem CID: 3017497

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 0.8

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1O)N)O
• IUPAC Name: 2-aminobenzene-1,4-diol
• InChIKey: SBXKRBZKPQBLOD-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2
• Isomeric SMILES: C1=CC(=C(C=C1O)N)O
• PubChem CID: 3017497
• Molecular Weight: 125.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols
        • Level5 Hydroquinones
          • Level6 Aminohydroquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Hydroquinones
• Direct Parent: Aminohydroquinones
• Alternative Parents: o-Aminophenols m-Aminophenols Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Primary amines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminohydroquinone - M-aminophenol - O-aminophenol - Aminophenol - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Hydrocarbon derivative - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminohydroquinones. These are organic compounds containing an amine group attached to a hydroquinone.
• External Descriptors: a small molecule

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

Chemical and Physical Properties

• Molecular Weight: 125.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 125.048 Da
• Monoisotopic Mass: 125.048 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 97.100
• 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