3-Nitrobutyrophenone - ≥95% , CAS No.50766-86-4

CAS: 50766-86-4 Cat. No.: N170661 Summenformel: C₁₀H₁₁NO₃ Molekulargewicht: 193.20 EG-Nummer: 637-137-6

GRADE & PURITY ≥95%

Synonyms

AKOS000164095 | EN300-06507 | 1-Butanone, 1-(3-nitrophenyl)- | m-Nitrobutyrophenone | 3'-Nitrobutyrophenone | 3-Nitrobutyrophenone | DTXSID90198804 | SCHEMBL568615 | 1-(3-Nitrophenyl)-1-butanone | 1-(3-Nitro-phenyl)-butan-1-one | 1-(3-nitrophenyl)butan-1-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

AKOS000164095 | EN300-06507 | 1-Butanone, 1-(3-nitrophenyl)- | m-Nitrobutyrophenone | 3'-Nitrobutyrophenone | 3-Nitrobutyrophenone | DTXSID90198804 | SCHEMBL568615 | 1-(3-Nitrophenyl)-1-butanone | 1-(3-Nitro-phenyl)-butan-1-one | 1-(3-nitrophenyl)butan-1-

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCCC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
• IUPAC Name: 1-(3-nitrophenyl)butan-1-one
• InChIKey: HJLRYDBRORTQIU-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO3/c1-2-4-10(12)8-5-3-6-9(7-8)11(13)14/h3,5-7H,2,4H2,1H3
• Isomere SMILES: CCCC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
• Molekulargewicht: 193.20
• Reaxy-Rn: 2330960
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2330960&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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