Ethyl 3-bromo-4-hydroxy-5-nitrobenzoate - ≥96% , CAS No.141778-85-0

CAS: 141778-85-0 Cat. No.: E1338336 Formula: C₉H₈BrNO₅ Peso molecolare: 290.07 PubChem CID: 68989645

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥96%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥96%

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)C1=CC(=C(C(=C1)Br)O)[N+](=O)[O-]
• IUPAC Name: ethyl 3-bromo-4-hydroxy-5-nitrobenzoate
• InChIKey: KRAMMRJISMDSHL-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrNO5/c1-2-16-9(13)5-3-6(10)8(12)7(4-5)11(14)15/h3-4,12H,2H2,1H3
• Isomeri SMILES: CCOC(=O)C1=CC(=C(C(=C1)Br)O)[N+](=O)[O-]
• PubChem CID: 68989645
• Peso molecolare: 290.07

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 3-halobenzoic acids and derivatives Nitrophenols Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds O-bromophenols Bromobenzenes Aryl bromides Carboxylic acid esters Organic oxoazanium compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organobromides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Nitrophenol - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - 2-bromophenol - Nitroaromatic compound - Benzoyl - 2-halophenol - Phenol - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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