2，6-Difluorocinnamaldehyde - ≥97% , CAS No.117338-43-9

CAS: 117338-43-9 Cat. No.: D691618 Peso molecular: 168.14 Número EC: 808-447-0 PubChem CID: 15606586

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C(=C1)F)C=CC=O)F
• IUPAC Name: (E)-3-(2,6-difluorophenyl)prop-2-enal
• InChIKey: ABQCTYYKKNJKPK-NSCUHMNNSA-N
• INCHI: 1S/C9H6F2O/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1-6H/b3-2+
• Isómeros SMILES: C1=CC(=C(C(=C1)F)/C=C/C=O)F
• PubChem CID: 15606586
• Peso molecular: 168.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamaldehydes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamaldehydes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamaldehydes
• Alternative Parents: Styrenes Fluorobenzenes Aryl fluorides Enals Organofluorides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamaldehyde - Styrene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Enal - Alpha,beta-unsaturated aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organofluoride - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
• 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: 168.140 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.039 Da
• Monoisotopic Mass: 168.039 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1