(4-Hydroxy-3-methoxy-5-nitrophenyl)acetic acid , CAS No.88516-84-1

CAS: 88516-84-1 Cat. No.: H985484 PubChem CID: 11458806

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC(=C1O)[N+](=O)[O-])CC(=O)O
• IUPAC Name: 2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetic acid
• InChIKey: ZGIZIBATHAJGOD-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO6/c1-16-7-3-5(4-8(11)12)2-6(9(7)13)10(14)15/h2-3,13H,4H2,1H3,(H,11,12)
• Isómeros SMILES: COC1=CC(=CC(=C1O)[N+](=O)[O-])CC(=O)O
• PubChem CID: 11458806

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Methoxyphenols Nitrophenols Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic salts Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyphenol - Nitrophenol - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Nitroaromatic compound - Methoxybenzene - Alkyl aryl ether - Phenol - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Carbonyl group - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on 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

Propiedades químicas y físicas

• Peso molecular: 227.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 227.043 Da
• Monoisotopic Mass: 227.043 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 276.000
• 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