1-(3-Bromo-5-nitrophenyl)ethanone - ≥98% , CAS No.127413-59-6

CAS: 127413-59-6 Cat. No.: E696206 Summenformel: C₈H₆BrNO₃ Molekulargewicht: 244.04 PubChem CID: 182852

GRADE & PURITY ≥98%

Synonyms

3'-bromo-5'-nitroacetophenone

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyme

3'-bromo-5'-nitroacetophenone

Spezifikationen & Reinheit

≥98%

Storage

Protected from light,Room temperature

Verschickt in

Normal

Reinheit

≥98%

Produkteigenschaften

ALogP

2.1

Namen und Kennungen

Kanonisches Lächeln

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

IUPAC Name

1-(3-bromo-5-nitrophenyl)ethanone

InChIKey

KMNMBNPBERMCLJ-UHFFFAOYSA-N

INCHI

1S/C8H6BrNO3/c1-5(11)6-2-7(9)4-8(3-6)10(12)13/h2-4H,1H3

Isomere SMILES

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

PubChem CID

182852

Molekulargewicht

244.04

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: Nitrobenzenes Acetophenones Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organobromide - Organonitrogen compound - 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

• Empfindlichkeit: Light sensitive
• Molekulargewicht: 244.040 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 242.953 Da
• Monoisotopic Mass: 242.953 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 226.000
• 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