Ethyl 2-cyano-3-(3-fluorophenyl)propanoate - ≥95% , CAS No.526222-65-1

CAS: 526222-65-1 Cat. No.: E1242797 Formula: C₁₂H₁₂FNO₂ Peso molecolare: 221.23

QUALITÀ & PUREZZA ≥95%

Storage

Room temperature

Shipped In

Normal

Specifiche

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CCOC(=O)C(CC1=CC(=CC=C1)F)C#N

IUPAC Name

ethyl 2-cyano-3-(3-fluorophenyl)propanoate

InChIKey

ZFXIUCBNACRZGU-UHFFFAOYSA-N

INCHI

1S/C12H12FNO2/c1-2-16-12(15)10(8-14)6-9-4-3-5-11(13)7-9/h3-5,7,10H,2,6H2,1H3

Peso molecolare

221.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Fatty acid esters Aryl fluorides Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid ester - Fluorobenzene - Aryl fluoride - Aryl halide - Fatty acyl - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Cyanide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 221.230 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 221.085 Da
• Monoisotopic Mass: 221.085 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 284.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1