2-(4-FLUOROPHENYL)MALONDIALDEHYDE - ≥98% , CAS No.493036-47-8

CAS: 493036-47-8 Cat. No.: M708894 Peso molecular: 166.15 Número EC: 671-752-0 PubChem CID: 3790190

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(C=O)C=O)F
• IUPAC Name: 2-(4-fluorophenyl)propanedial
• InChIKey: XTWZIHLYYBWUKD-UHFFFAOYSA-N
• INCHI: 1S/C9H7FO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,8H
• Isómeros SMILES: C1=CC(=CC=C1C(C=O)C=O)F
• PubChem CID: 3790190
• Peso molecular: 166.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylacetaldehydes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylacetaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetaldehydes
• Alternative Parents: Fluorobenzenes Aryl fluorides 1,3-dicarbonyl compounds Organofluorides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetaldehyde - Halobenzene - Fluorobenzene - 1,3-dicarbonyl compound - Aryl halide - Aryl fluoride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
• 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

• Punto de fusión (°C): 165-167°
• Peso molecular: 166.150 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.043 Da
• Monoisotopic Mass: 166.043 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 154.000
• 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