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2',3',4'-Trichloroacetophenone - >98.0%(GC), high purity , CAS No.13608-87-2
Basic Description
Synonyms
2',3',4'-TRICHLOROACETOPHENONE | 2',3',4'-trichloro-acetophenone | 2,3,4-Trichloroacetophenone | 1-(2,3,4-Trichlorophenyl)ethanone | 8HVD33N785 | 1-(2,3,4-trichlorophenyl)ethan-1-one | DTXSID2022256 | 1-(2,3,4-trichlorophenyl)-Ethanone
Specifications & Purity
≥98%(GC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbonyl compounds
Intermediate Tree Nodes
Ketones - Aryl ketones - Phenylketones
Direct Parent
Alkyl-phenylketones
Alternative Parents
Acetophenones Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous halide - Organochloride - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488183003
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488183003
IUPAC Name
1-(2,3,4-trichlorophenyl)ethanone
INCHI
InChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3
InChIKey
BXJZZJYNVIDEKG-UHFFFAOYSA-N
Smiles
CC(=O)C1=C(C(=C(C=C1)Cl)Cl)Cl
Isomeric SMILES
CC(=O)C1=C(C(=C(C=C1)Cl)Cl)Cl
WGK Germany
3
PubChem CID
26132
UN Number
1759
Packing Group
I
Molecular Weight
223.48
Beilstein
1948674
Reaxy-Rn
1948674
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in Methanol
Boil Point(°C)
144 °C/8 mmHg
Melt Point(°C)
60-64°C
Molecular Weight
223.500 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
221.941 Da
Monoisotopic Mass
221.941 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
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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C23031403