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3'-NITROBUTYROPHENONE , CAS No.50766-86-4
Basic Description
Synonyms
50766-86-4 | 3-Nitrobutyrophenone | 1-(3-nitrophenyl)butan-1-one | 1-(3-Nitrophenyl)-1-butanone | 1-Butanone, 1-(3-nitrophenyl)- | 3'-Nitrobutyrophenone | m-Nitrobutyrophenone | 1-(3-Nitro-phenyl)-butan-1-one | NSC210921 | SCHEMBL568615 | DTXSID90198804 | TQP1267 | HJLRYDBRORTQI
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
Butyrophenones Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyl-phenylketone - Butyrophenone - Nitrobenzene - Benzoyl - Nitroaromatic compound - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - 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
1-(3-nitrophenyl)butan-1-one
INCHI
InChI=1S/C10H11NO3/c1-2-4-10(12)8-5-3-6-9(7-8)11(13)14/h3,5-7H,2,4H2,1H3
InChIKey
HJLRYDBRORTQIU-UHFFFAOYSA-N
Smiles
CCCC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
Isomeric SMILES
CCCC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
Molecular Weight
193.204
Reaxy-Rn
2330960
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2330960&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
193.200 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
193.074 Da
Monoisotopic Mass
193.074 Da
Topological Polar Surface Area
62.900 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
222.000
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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