1-(6-Bromopyridin-3-yl)-2，2，2-trifluoroethanol - ≥95% , CAS No.1188477-81-7

CAS: 1188477-81-7 Cat. No.: T734887 EC Number: 976-477-2 PubChem CID: 71301986

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=NC=C1C(C(F)(F)F)O)Br
• IUPAC Name: 1-(6-bromopyridin-3-yl)-2,2,2-trifluoroethanol
• InChIKey: SCJWPNCLZBUMRD-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrF3NO/c8-5-2-1-4(3-12-5)6(13)7(9,10)11/h1-3,6,13H
• Isomeric SMILES: C1=CC(=NC=C1C(C(F)(F)F)O)Br
• Alternate CAS: 1188477-81-7
• PubChem CID: 71301986

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-halopyridines
• 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: 2-halopyridine - Aryl bromide - Aryl halide - Heteroaromatic compound - Fluorohydrin - Halohydrin - Secondary alcohol - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
• 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

Chemical and Physical Properties

• Molecular Weight: 256.019 g/mol
• XLogP3: 2.100
• 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