4-Chlorochalcone - ≥97% , CAS No.956-04-7

CAS: 956-04-7 Cat. No.: C469903 Formula: C₁₅H₁₁ClO Peso molecolare: 242.7 Numero EC: 213-476-1

GRADE & PURITY ≥97%

Synonyms

Z46028359 | MS-11493 | 2-Propen-1-one, 3-(4-chlorophenyl)-1-phenyl-, (E)- | A845348 | 2-07-00-00427 (Beilstein Handbook Reference) | BRN 1745068 | 4-Chlorochalcone, (E)- | 3-(4-chlorophenyl)-1-phenylprop-2-en-1-one | MFCD00016345 | AKOS001377258 | AKOS025

Storage

Store at 2-8°C

Shipped In

Wet ice

Panoramica

Description

4-Chlorochalcone is a chalcone derivative. Its crystals exhibit monoclinic system with space groupP21/c. It can undergo conjugate addition reaction with pyrrole in the presence of AlKIT-5 (mesoporous 3D aluminosilicate catalyst) to form the corresponding C2-alkylated pyrrole derivatives.

Specifications

Sinonimi

Z46028359 | MS-11493 | 2-Propen-1-one, 3-(4-chlorophenyl)-1-phenyl-, (E)- | A845348 | 2-07-00-00427 (Beilstein Handbook Reference) | BRN 1745068 | 4-Chlorochalcone, (E)- | 3-(4-chlorophenyl)-1-phenylprop-2-en-1-one | MFCD00016345 | AKOS001377258 | AKOS025

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

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Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 488195520
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195520
• Sorrisi canonici: C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)Cl
• IUPAC Name: (E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
• InChIKey: ABGIIXRNMHUKII-DHZHZOJOSA-N
• INCHI: 1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+
• Isomeri SMILES: C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Cl
• Peso molecolare: 242.7
• Reaxy-Rn: 1105953
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1105953&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Descrizione: 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: monochlorobenzenes - chalcones

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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 113-117 °C (lit.)
• Peso molecolare: 242.700 g/mol
• XLogP3: 3.700
• 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: 271.000
• 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