Diethyl (3-fluorophenyl)propanedioate - ≥95% , CAS No.400808-70-0

CAS: 400808-70-0 Cat. No.: D1024215 Fórmula: C₁₃H₁₅FO₄ Peso molecular: 254.250

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)C(C1=CC(=CC=C1)F)C(=O)OCC

IUPAC Name

diethyl 2-(3-fluorophenyl)propanedioate

InChIKey

BCJJWYVQWSAHQF-UHFFFAOYSA-N

INCHI

1S/C13H15FO4/c1-3-17-12(15)11(13(16)18-4-2)9-6-5-7-10(14)8-9/h5-8,11H,3-4H2,1-2H3

Peso molecular

254.250

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: Dicarboxylic acids and derivatives Aryl fluorides 1,3-dicarbonyl compounds Carboxylic acid esters Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Aryl halide - Aryl fluoride - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 254.250 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 254.095 Da
• Monoisotopic Mass: 254.095 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 275.000
• 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