(5-Bromo-3-benzo[b]thienyl)methanol - ≥97% , CAS No.852180-52-0

CAS: 852180-52-0 Cat. No.: B1357631 Peso molecular: 243.12 PubChem CID: 7537500

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1Br)C(=CS2)CO
• IUPAC Name: (5-bromo-1-benzothiophen-3-yl)methanol
• InChIKey: MYIMGJBVLBPXGC-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,11H,4H2
• Isómeros SMILES: C1=CC2=C(C=C1Br)C(=CS2)CO
• PubChem CID: 7537500
• Peso molecular: 243.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Benzenoids Aryl bromides Thiophenes Heteroaromatic compounds Primary alcohols Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Benzenoid - Aryl halide - Aryl bromide - Heteroaromatic compound - Thiophene - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organobromide - Organohalogen compound - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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

• Peso molecular: 243.120 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 241.94 Da
• Monoisotopic Mass: 241.94 Da
• Topological Polar Surface Area: 48.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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