2-Bromothianthrene - ≥97% , CAS No.53455-06-4

CAS: 53455-06-4 Cat. No.: B1293514 Fórmula: C₁₂H₇BrS₂ Peso molecular: 295.2

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: C1=CC=C2C(=C1)SC3=C(S2)C=C(C=C3)Br
• IUPAC Name: 2-bromothianthrene
• InChIKey: QFQJCTUAPQREMT-UHFFFAOYSA-N
• INCHI: 1S/C12H7BrS2/c13-8-5-6-11-12(7-8)15-10-4-2-1-3-9(10)14-11/h1-7H
• Peso molecular: 295.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodithiins
      • Subclass 1,4-benzodithiins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodithiins
• Subclass: 1,4-benzodithiins
• Intermediate Tree Nodes: Not available
• Direct Parent: Thianthrenes
• Alternative Parents: Diarylthioethers Benzenoids Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thianthrene - Diarylthioether - Aryl thioether - Benzenoid - Aryl halide - Aryl bromide - Thioether - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as thianthrenes. These are organic compounds containing a thianthrene moiety. Thianthrene is a tricyclic ring system that consists of two benzene rings fused to each other through a 1,4-dithiin ring.
• 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: 295.200 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 293.917 Da
• Monoisotopic Mass: 293.917 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 234.000
• 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