5-Bromobenzo[b]naphtho[1,2-d]thiophene - ≥96% , CAS No.189097-35-6

CAS: 189097-35-6 Cat. No.: B405377 Peso molecular: 313.21

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488198439
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198439
• Sonrisas canónicas: C1=CC=C2C(=C1)C(=CC3=C2C4=CC=CC=C4S3)Br
• IUPAC Name: 5-bromonaphtho[2,1-b][1]benzothiole
• InChIKey: QVRGGAUEEZOTCD-UHFFFAOYSA-N
• INCHI: 1S/C16H9BrS/c17-13-9-15-16(11-6-2-1-5-10(11)13)12-7-3-4-8-14(12)18-15/h1-9H
• Isómeros SMILES: C1=CC=C2C(=C1)C(=CC3=C2C4=CC=CC=C4S3)Br
• Peso molecular: 313.21
• Reaxy-Rn: 5946521
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5946521&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthothiophenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthothiophenes
• Alternative Parents: Dibenzothiophenes 1-benzothiophenes Aryl bromides Thiophenes Heteroaromatic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthothiophene - Dibenzothiophene - 1-benzothiophene - Benzothiophene - Aryl halide - Aryl bromide - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthothiophenes. These are compounds containing a naphthalene (or a derivative) fused to thiophene.
• 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

Propiedades químicas y físicas

• Sensibilidad: Light Sensitive
• Punto de fusión (°C): 163 °C
• Peso molecular: 313.200 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 311.961 Da
• Monoisotopic Mass: 311.961 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 318.000
• 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