1-(5-Bromo-2-nitrophenyl)ethanone - ≥98% , CAS No.41877-24-1

CAS: 41877-24-1 Cat. No.: B193343 Fórmula: C₈H₆BrNO₃ Peso molecular: 244.04

GRADE & PURITY ≥98%

Synonyms

MFCD10698995 | AKOS015999163 | AFDAUYYWZNNSFV-UHFFFAOYSA-N | SCHEMBL1890689 | 1-(5-bromo-2-nitrophenyl)ethane-1-one | J-503404 | GS-3715 | 1-(5-Bromo-2-nitrophenyl)ethanone | 1-(5-Bromo-2-nitro-phenyl)ethanone | 1-(5-BROMO-2-NITRO-PHENYL)-ETHANONE | 1-(5-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD10698995 | AKOS015999163 | AFDAUYYWZNNSFV-UHFFFAOYSA-N | SCHEMBL1890689 | 1-(5-bromo-2-nitrophenyl)ethane-1-one | J-503404 | GS-3715 | 1-(5-Bromo-2-nitrophenyl)ethanone | 1-(5-Bromo-2-nitro-phenyl)ethanone | 1-(5-BROMO-2-NITRO-PHENYL)-ETHANONE | 1-(5-

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488197964
• Sorrisos canónicos: CC(=O)C1=C(C=CC(=C1)Br)[N+](=O)[O-]
• IUPAC Name: 1-(5-bromo-2-nitrophenyl)ethanone
• InChIKey: AFDAUYYWZNNSFV-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO3/c1-5(11)7-4-6(9)2-3-8(7)10(12)13/h2-4H,1H3
• SMILES isoméricas: CC(=O)C1=C(C=CC(=C1)Br)[N+](=O)[O-]
• Peso molecular: 244.04
• Reaxy-Rn: 1959216
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1959216&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: Nitrobenzenes Acetophenones Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Bromobenzene - Halobenzene - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organobromide - Organic cation - 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

• Peso molecular: 244.040 g/mol
• XLogP3: 2.000
• 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