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

CAS: 17408-16-1 Cat. No.: N132428 分子式: C₉H₉NO₃ 分子量: 179.18 Beilstein Registry Number: 7(3)1036 EC番号: 241-435-8

グレード＆純度 ≥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

仕様

同義語

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 もっと見る

仕様と純度

≥98%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

パブケム・シド

528757780

カノニカル・スマイル

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

異性体SMILES

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

分子量

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
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 融点（°C）: 100 °C
• 分子量: 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