Ethyl 2,3-difluoro-5-nitrobenzoate - ≥95% , CAS No.1249558-76-6

CAS: 1249558-76-6 Cat. No.: E1009067 Formula: C₉H₇F₂NO₄ Peso molecolare: 231.150 Numero EC: 824-422-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])F)F
• IUPAC Name: ethyl 2,3-difluoro-5-nitrobenzoate
• InChIKey: NHEKHQXERSEBAK-UHFFFAOYSA-N
• INCHI: 1S/C9H7F2NO4/c1-2-16-9(13)6-3-5(12(14)15)4-7(10)8(6)11/h3-4H,2H2,1H3
• Peso molecolare: 231.150

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: 2-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous halides Carboxylic acid esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 231.150 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 231.034 Da
• Monoisotopic Mass: 231.034 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 281.000
• 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