Ethyl 5-bromo-2-hydroxy-3-nitrobenzoate - ≥95% , CAS No.773136-20-2

CAS: 773136-20-2 Cat. No.: E999112 Molecular Weight: 290.070

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C(=CC(=C1)Br)[N+](=O)[O-])O
• IUPAC Name: ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
• InChIKey: SNQAPIZRHVIGJD-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrNO5/c1-2-16-9(13)6-3-5(10)4-7(8(6)12)11(14)15/h3-4,12H,2H2,1H3
• Molecular Weight: 290.070

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 3-halobenzoic acids and derivatives Nitrophenols Nitrobenzenes P-bromophenols Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Aryl bromides Vinylogous acids Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organobromides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - O-hydroxybenzoic acid ester - Nitrophenol - Benzoate ester - Salicylic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - 4-bromophenol - Benzoyl - 4-halophenol - Phenol - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Vinylogous acid - C-nitro compound - Organic nitro compound - Carboxylic acid ester - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 290.070 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 288.959 Da
• Monoisotopic Mass: 288.959 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 280.000
• 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