Ethyl alpha,alpha-difluoro-2-quinolineacetate - ≥95% , CAS No.294181-97-8

CAS: 294181-97-8 Cat. No.: E997411 Formula: C₁₃H₁₁F₂NO₂ Peso molecolare: 251.230

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)C(C1=NC2=CC=CC=C2C=C1)(F)F
• IUPAC Name: ethyl 2,2-difluoro-2-quinolin-2-ylacetate
• InChIKey: JYKWDCWQFNQIQB-UHFFFAOYSA-N
• INCHI: 1S/C13H11F2NO2/c1-2-18-12(17)13(14,15)11-8-7-9-5-3-4-6-10(9)16-11/h3-8H,2H2,1H3
• Peso molecolare: 251.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Pyridines and derivatives Benzenoids Heteroaromatic compounds Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Benzenoid - Pyridine - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 251.230 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 251.076 Da
• Monoisotopic Mass: 251.076 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 309.000
• 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