(2E)-3-(4-Bromophenyl)-3-chloroacrylaldehyde - ≥95% , CAS No.161891-31-2

CAS: 161891-31-2 Cat. No.: E1275370 Formule: C₉H₆OClBr Poids moléculaire: 245.5 Numéro CE: 895-165-6 PubChem CID: 28065297

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1=CC(=CC=C1C(=CC=O)Cl)Br
• IUPAC Name: (E)-3-(4-bromophenyl)-3-chloroprop-2-enal
• InChIKey: BMEIVZSKOZFHRN-WEVVVXLNSA-N
• INCHI: 1S/C9H6BrClO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-6H/b9-5+
• Isomères SMILES: C1=CC(=CC=C1/C(=C\C=O)/Cl)Br
• PubChem CID: 28065297
• Poids moléculaire: 245.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamaldehydes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamaldehydes
• Alternative Parents: Styrenes Bromobenzenes Aryl bromides Vinylogous halides Vinyl chlorides Chloroalkenes Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamaldehyde - Styrene - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Vinyl chloride - Chloroalkene - Vinyl halide - Haloalkene - Organooxygen compound - Organochloride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 245.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 243.929 Da
• Monoisotopic Mass: 243.929 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 183.000
• 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