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3-Acetyl-2-chloropyrazine , CAS No.121246-90-0
Basic Description
Synonyms
1-(3-Chloropyrazin-2-yl)ethanone | 121246-90-0 | 3-Acetyl-2-chloropyrazine | 1-(3-CHLOROPYRAZIN-2-YL)ETHAN-1-ONE | MFCD10697755 | SCHEMBL3701660 | DTXSID70717052 | AMY33676 | WEA24690 | AKOS006304134 | 3-Acetyl-2-chloropyrazine, AldrichCPR | PB31492 | AC-30785 | AS-36108 | SY097822 |
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
Direct Parent
Aryl alkyl ketones
Alternative Parents
Pyrazines Aryl chlorides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Aryl alkyl ketone - Pyrazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl 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
1-(3-chloropyrazin-2-yl)ethanone
INCHI
InChI=1S/C6H5ClN2O/c1-4(10)5-6(7)9-3-2-8-5/h2-3H,1H3
InChIKey
LMFLUWCATJHPFJ-UHFFFAOYSA-N
Smiles
CC(=O)C1=NC=CN=C1Cl
Isomeric SMILES
CC(=O)C1=NC=CN=C1Cl
Molecular Weight
156.57
Reaxy-Rn
4969526
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4969526&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
156.570 g/mol
XLogP3
0.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
156.009 Da
Monoisotopic Mass
156.009 Da
Topological Polar Surface Area
42.900 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
140.000
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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