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2-Bromo-1-(4-(methylthio)phenyl)ethanone , CAS No.42445-46-5
Basic Description
Synonyms
42445-46-5 | 4-(Methylthio)phenacyl bromide | 2-bromo-1-(4-methylsulfanylphenyl)ethanone | 2-bromo-1-(4-(methylthio)phenyl)ethanone | 2-bromo-1-[4-(methylsulfanyl)phenyl]ethan-1-one | MFCD03094708 | 2-bromo-1-[4-(methylthio)phenyl]ethanone | 2-bromo-1-[4-(methylsulfany
Storage Temp
Room temperature
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
Thiophenol ethers Benzoyl derivatives Aryl alkyl ketones Alkylarylthioethers Alpha-haloketones Sulfenyl compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyl-phenylketone - Benzoyl - Thiophenol ether - Aryl alkyl ketone - Aryl thioether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Alpha-haloketone - Sulfenyl compound - Thioether - Alkyl halide - Organosulfur compound - Organobromide - Organohalogen compound - Alkyl bromide - Hydrocarbon derivative - Organic oxide - 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.
Names and Identifiers
IUPAC Name
2-bromo-1-(4-methylsulfanylphenyl)ethanone
INCHI
InChI=1S/C9H9BrOS/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
InChIKey
YSSYIJBAPDTSAY-UHFFFAOYSA-N
Smiles
CSC1=CC=C(C=C1)C(=O)CBr
Isomeric SMILES
CSC1=CC=C(C=C1)C(=O)CBr
Molecular Weight
245.14
Reaxy-Rn
776200
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=776200&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
245.140 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
243.956 Da
Monoisotopic Mass
243.956 Da
Topological Polar Surface Area
42.400 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
153.000
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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