Ethanone, 2-bromo-1-(4-hydroxy-3-nitrophenyl)- , CAS No.5029-61-8

CAS: 5029-61-8 Cat. No.: E1060445 분자식: C₈H₆BrNO₄ 분자량: 260.040 EC 번호: 107-118-2

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1=CC(=C(C=C1C(=O)CBr)[N+](=O)[O-])O
• IUPAC Name: 2-bromo-1-(4-hydroxy-3-nitrophenyl)ethanone
• InChIKey: ADFUHIYILOQDHG-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO4/c9-4-8(12)5-1-2-7(11)6(3-5)10(13)14/h1-3,11H,4H2
• 분자량: 260.040

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Nitrophenols Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Alpha-haloketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrophenol - Nitrobenzene - Benzoyl - Nitroaromatic compound - Aryl alkyl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - 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 - Alkyl halide - Organobromide - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Alkyl bromide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 260.040 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 258.948 Da
• Monoisotopic Mass: 258.948 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 240.000
• 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