(2E)-3-(5-Chloro-2-hydroxyphenyl)-2-methylacrylaldehyde - ≥95% , CAS No.1613317-59-1

CAS: 1613317-59-1 Cat. No.: E1012064 Peso molecular: 196.630 Número EC: 894-976-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C/C(=C\C1=C(C=CC(=C1)Cl)O)/C=O
• IUPAC Name: (E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enal
• InChIKey: BHOJOPIJARRCBE-QPJJXVBHSA-N
• INCHI: 1S/C10H9ClO2/c1-7(6-12)4-8-5-9(11)2-3-10(8)13/h2-6,13H,1H3/b7-4+
• Peso molecular: 196.630

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: P-chlorophenols Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Enals Organochlorides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamaldehyde - 4-halophenol - 4-chlorophenol - Chlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Phenol - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Enal - Alpha,beta-unsaturated aldehyde - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Aldehyde - Carbonyl group - Organic oxide - Hydrocarbon derivative - 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: 196.630 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 196.029 Da
• Monoisotopic Mass: 196.029 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 213.000
• 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