3'-Nitropropiophenone - ≥98%(GC) , CAS No.17408-16-1

CAS: 17408-16-1 Cat. No.: N132428 Fórmula: C₉H₉NO₃ Peso molecular: 179.18 Beilstein Registry Number: 7(3)1036 Número CE: 241-435-8

GRAU & PUREZA ≥98%(GC)

Synonyms

1-Propanone, 1-(3-nitrophenyl)-|Pyrimidine, 2-amino-4-methoxy-6-methyl-|PROPIOPHENONE, 3'-NITRO-|1-(3-NITROPHENYL)-1-PROPANONE|1-(3-nitrophenyl)propan-1-one|Benzenesulfinamide, 4-methyl-|m-Nitropropiophenone|m-nitropropio-phenone|3-Nitrophenyl Ethyl Ketone|(3'-Nitropropiophenone)|3`-Nitropropiophenone|3'-Nitropropiophenone|3-Nitropropiophenone|1-(3-nitrophenyl)propan-l-one

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

1-Propanone, 1-(3-nitrophenyl)- | Pyrimidine, 2-amino-4-methoxy-6-methyl- | PROPIOPHENONE, 3'-NITRO- | 1-(3-NITROPHENYL)-1-PROPANONE | 1-(3-nitrophenyl)propan-1-one | Benzenesulfinamide, 4-methyl- | m-Nitropropiophenone | m-nitropropio-phenone | 3-Nitrophenyl Ethyl Ketone | (3'-Nitropropiophenone) | 3`-Nitropropiophenone | 3'-Nitropropiop Show more

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

Pubchem Sid

528757780

Sorrisos canónicos

CCC(=O)C1=CC(=CC=C1)[N+](=O)[O-]

IUPAC Name

1-(3-nitrophenyl)propan-1-one

InChIKey

VSPOTMOYDHRALZ-UHFFFAOYSA-N

INCHI

1S/C9H9NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3

SMILES isoméricas

CCC(=O)C1=CC(=CC=C1)[N+](=O)[O-]

Peso molecular

179.18

Beilstein

7(3)1036

Reaxy-Rn

1954069

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1954069&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes 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 - Nitrobenzene - Phenylpropane - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descrição: 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.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Ponto de fusão (°C): 100 °C
• Peso molecular: 179.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.058 Da
• Monoisotopic Mass: 179.058 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 209.000
• 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