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· · COA & SDS available for every product · Same-day shipping on in-stock items 3-Chlorochalcone , CAS No.22966-13-8
Synonyms
3-Chlorochalcone|m-Chlorochalcone|3-Chlorostyryl phenyl ketone|m-Chlorostyryl phenyl ketone|3-(3-Chlorophenyl)-1-phenyl-2-propen-1-one|2-Propen-1-one, 3-(3-chlorophenyl)-1-phenyl-|Chalcone, 3-chloro-|(2E)-3-(3-Chlorophenyl)-1-phenylprop-2-en-1-one|(E)-3-(3-chlorophenyl)-1-phenylprop-2-en-1-one|1-Phenyl-3-m-chlorophenyl-propenone|2-(3-CHLOROBENZYLIDENE)ACETOPHENONE|(E)-3-(3-chlorophenyl)-1-phenyl-prop-2-en-1-one|(2E)-3-(3-Chlorophenyl)-1-phenyl-2-propen-1-one|(2E)-3-(3-Chlorophenyl)-1-phenyl-2-propen-1-one #
Specifications Synonyms
3-Chlorochalcone | m-Chlorochalcone | 3-Chlorostyryl phenyl ketone | m-Chlorostyryl phenyl ketone | 3-(3-Chlorophenyl)-1-phenyl-2-propen-1-one | 2-Propen-1-one, 3-(3-chlorophenyl)-1-phenyl- | Chalcone, 3-chloro- | (2E)-3-(3-Chlorophenyl)-1-phenylprop-2-en-1-one | (E)-3-(3-chlorophenyl)-1-phenylprop-2-en-1-one | 1-Phenyl-3-m-chlorophenyl-p Show more
Product Properties Names and Identifiers Canonical Smiles
C1=CC=C(C=C1)C(=O)C=CC2=CC(=CC=C2)Cl
IUPAC Name
(E)-3-(3-chlorophenyl)-1-phenylprop-2-en-1-one
InChIKey
XBFMSIZYORSEPA-MDZDMXLPSA-N
INCHI
1S/C15H11ClO/c16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13/h1-11H/b10-9+
Isomeric SMILES
C1=CC=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)Cl
Advanced Data Taxonomic Classification 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 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.
3D Structure Associated Targets(Human) Mechanisms of Action Certificates (CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties 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 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
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