Tert-butyl 2-hydroxy-5-nitrobenzoate , CAS No.155388-63-9

CAS: 155388-63-9 Cat. No.: T1002688 Peso molecular: 239.220

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])O
• IUPAC Name: tert-butyl 2-hydroxy-5-nitrobenzoate
• InChIKey: RAYDAZNGWRHBJP-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO5/c1-11(2,3)17-10(14)8-6-7(12(15)16)4-5-9(8)13/h4-6,13H,1-3H3
• Peso molecular: 239.220

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: o-Hydroxybenzoic acid esters Salicylic acid and derivatives Nitrophenols Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - O-hydroxybenzoic acid ester - Benzoate ester - Nitrophenol - Salicylic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 239.220 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 239.079 Da
• Monoisotopic Mass: 239.079 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 304.000
• 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