trans-2-Chlorochalcone - ≥95% , CAS No.22966-11-6

CAS: 22966-11-6 Cat. No.: T1366280 EG-Nummer: 625-469-4 PubChem CID: 5388549

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2Cl

IUPAC Name

(E)-3-(2-chlorophenyl)-1-phenylprop-2-en-1-one

InChIKey

IGSYOTSSTZUGIA-ZHACJKMWSA-N

INCHI

1S/C15H11ClO/c16-14-9-5-4-6-12(14)10-11-15(17)13-7-2-1-3-8-13/h1-11H/b11-10+

Isomere SMILES

C1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=C2Cl

Alternative CAS-Nummer

22966-11-6,3300-67-2

PubChem CID

5388549

NSC-Nummer

237972

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retrochalcones
• Alternative Parents: Styrenes Benzoyl derivatives Aryl ketones Chlorobenzenes Aryl chlorides Enones Acryloyl compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Benzoyl - Styrene - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Enone - Acryloyl-group - Alpha,beta-unsaturated ketone - Ketone - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 242.700 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 242.05 Da
• Monoisotopic Mass: 242.05 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 279.000
• 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