1-(5-bromopyridin-2-yl)-2，2，2-trifluoroethanol - ≥96% , CAS No.917397-92-3

CAS: 917397-92-3 Cat. No.: T734659 Número EC: 897-421-2 PubChem CID: 67294760

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=NC=C1Br)C(C(F)(F)F)O
• IUPAC Name: 1-(5-bromopyridin-2-yl)-2,2,2-trifluoroethanol
• InChIKey: CUZRCEJNPBFIDE-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrF3NO/c8-4-1-2-5(12-3-4)6(13)7(9,10)11/h1-3,6,13H
• Isómeros SMILES: C1=CC(=NC=C1Br)C(C(F)(F)F)O
• CAS alternativo: 917397-92-3
• PubChem CID: 67294760

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Aryl bromides Heteroaromatic compounds Secondary alcohols Fluorohydrins Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Fluorohydrin - Halohydrin - Secondary alcohol - Azacycle - Alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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: 256.019 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 254.951 Da
• Monoisotopic Mass: 254.951 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 176.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1