Ethyl 4-hydroxy-2-nitrobenzoate - ≥95% , CAS No.104356-27-6

CAS: 104356-27-6 Cat. No.: E699191 Peso molecular: 211.17 PubChem CID: 825962

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 528760944
• Sonrisas canónicas: CCOC(=O)C1=C(C=C(C=C1)O)[N+](=O)[O-]
• IUPAC Name: ethyl 4-hydroxy-2-nitrobenzoate
• InChIKey: GHUFFYRUAHAHQQ-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO5/c1-2-15-9(12)7-4-3-6(11)5-8(7)10(13)14/h3-5,11H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=C(C=C(C=C1)O)[N+](=O)[O-]
• CAS alternativo: 104356-27-6
• PubChem CID: 825962
• Peso molecular: 211.17

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: p-Hydroxybenzoic acid alkyl esters Nitrophenols Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Benzoate ester - Nitrophenol - Nitrobenzene - Nitroaromatic compound - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - 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: 211.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 211.048 Da
• Monoisotopic Mass: 211.048 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 249.000
• 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