Stk377074 - ≥97% , CAS No.82104-66-3

CAS: 82104-66-3 Cat. No.: S1035959 分子式: C₁₄H₈BrNO₂ 分子量: 302.120

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• カノニカル・スマイル: C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)Br
• IUPAC Name: 5-bromo-2-phenylisoindole-1,3-dione
• InChIKey: VIDLHMORTSMJKV-UHFFFAOYSA-N
• INCHI: 1S/C14H8BrNO2/c15-9-6-7-11-12(8-9)14(18)16(13(11)17)10-4-2-1-3-5-10/h1-8H
• 分子量: 302.120

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles N-substituted carboxylic acid imides Benzene and substituted derivatives Aryl bromides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

化学的性質と物理的性質

• 分子量: 302.120 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 300.974 Da
• Monoisotopic Mass: 300.974 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 365.000
• 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