Ethyl 2-bromo-5-fluoroisonicotinate - ≥95% , CAS No.1072206-72-4

CAS: 1072206-72-4 Cat. No.: E972006 分子式: C₈H₇BrFNO₂ 分子量: 248.05 PubChem CID: 46311464

グレード＆純度 ≥95%

Storage

Room temperature

仕様

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

CCOC(=O)C1=CC(=NC=C1F)Br

IUPAC Name

ethyl 2-bromo-5-fluoropyridine-4-carboxylate

InChIKey

GUFCZLQDLILEFF-UHFFFAOYSA-N

INCHI

1S/C8H7BrFNO2/c1-2-13-8(12)5-3-7(9)11-4-6(5)10/h3-4H,2H2,1H3

異性体SMILES

CCOC(=O)C1=CC(=NC=C1F)Br

PubChem CID

46311464

分子量

248.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Polyhalopyridines 2-halopyridines Aryl fluorides Aryl bromides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Polyhalopyridine - 2-halopyridine - Aryl bromide - Aryl fluoride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• 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

化学的性質と物理的性質

• 分子量: 248.050 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 246.964 Da
• Monoisotopic Mass: 246.964 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 191.000
• 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