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

CAS: 956-04-7 Cat. No.: C469903 Formula: C₁₅H₁₁ClO Molecular Weight: 242.7 EC Number: 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

Overview

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

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

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488195520
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195520
• Canonical Smiles: 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+
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Cl
• Molecular Weight: 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
    • Class Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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
• Description: 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

Associated Targets(Human)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HT-29 (80576 Activities)

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MCF7 (126967 Activities)

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TK-10 (45540 Activities)

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HCT-116 (91556 Activities)

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HepG2 (196354 Activities)

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CAL-51 (262 Activities)

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Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Entamoeba histolytica (2676 Activities)

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Candida albicans (78123 Activities)

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Trypanosoma cruzi (99888 Activities)

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Rattus norvegicus (775804 Activities)

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Culex quinquefasciatus (137 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 113-117 °C (lit.)
• Molecular Weight: 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