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

CAS: 50766-86-4 Cat. No.: N170661 Formule: C₁₀H₁₁NO₃ Poids moléculaire: 193.20 Numéro CE: 637-137-6

QUALITÉ & PURETÉ ≥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

Spécifications

Synonymes

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-

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

Sourires canoniques

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

Isomères SMILES

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

Poids moléculaire

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
    • 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: 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.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Poids moléculaire: 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