Benzaldehyde, 2,3-dihydroxy-4-nitro- , CAS No.144240-75-5

CAS: 144240-75-5 Cat. No.: B1319643 Summenformel: C₇H₅NO₅ Molekulargewicht: 183.12

Storage

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Specifications

Storage

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Verschickt in

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Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=C(C(=C1C=O)O)O)[N+](=O)[O-]
• IUPAC Name: 2,3-dihydroxy-4-nitrobenzaldehyde
• InChIKey: JDACVGMXKJWJKK-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO5/c9-3-4-1-2-5(8(12)13)7(11)6(4)10/h1-3,10-11H
• Molekulargewicht: 183.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzaldehydes
• Alternative Parents: Nitrophenols Hydroxybenzaldehydes Nitroaromatic compounds Catechols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Nitrophenol - Hydroxybenzaldehyde - Benzaldehyde - Nitroaromatic compound - Benzoyl - Catechol - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Aryl-aldehyde - Vinylogous acid - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aldehyde - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of the benzene ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 183.120 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 183.017 Da
• Monoisotopic Mass: 183.017 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 213.000
• 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