Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate - ≥97% , CAS No.77779-49-8

CAS: 77779-49-8 Cat. No.: E358648 Peso molecular: 253.66 Número EC: 676-865-9

GRADE & PURITY ≥97%

Synonyms

Oprea1_272552 | Ethyl 4-chloro-6-fluoro-quinoline-3-carboxylate | ethyl 4-chloro-6-fluoroquinoline-3-carboxylate | BBL028330 | EN300-110488 | ethyl 4-chloro-6-fluoroquinolin-3-carboxylate | AKOS000189955 | DTXSID30363155 | Ethyl 4-chloro-6-fluoroquinoline

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Oprea1_272552 | Ethyl 4-chloro-6-fluoro-quinoline-3-carboxylate | ethyl 4-chloro-6-fluoroquinoline-3-carboxylate | BBL028330 | EN300-110488 | ethyl 4-chloro-6-fluoroquinolin-3-carboxylate | AKOS000189955 | DTXSID30363155 | Ethyl 4-chloro-6-fluoroquinoline

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488191838
• Sonrisas canónicas: CCOC(=O)C1=CN=C2C=CC(=CC2=C1Cl)F
• IUPAC Name: ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
• InChIKey: PPHSOQWURBALSQ-UHFFFAOYSA-N
• INCHI: 1S/C12H9ClFNO2/c1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13/h3-6H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CN=C2C=CC(=CC2=C1Cl)F
• Peso molecular: 253.66
• Reaxy-Rn: 6405244
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6405244&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: Pyridinecarboxylic acids Aryl chlorides Aryl fluorides Benzenoids Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aryl chloride - Aryl fluoride - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine 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

Propiedades químicas y físicas

• Peso molecular: 253.650 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 253.031 Da
• Monoisotopic Mass: 253.031 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 290.000
• 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