3-Bromo-2-fluoro-6-(trifluoromethyl)pyridine - ≥95% , CAS No.1159512-36-3

CAS: 1159512-36-3 Cat. No.: B166150 Molecular Weight: 243.98 EC Number: 802-318-2

GRADE & PURITY ≥95%

Synonyms

3-Bromo-2-fluoro-6-(trifluoromethyl)pyridine, 95% | F87001 | STL554757 | SCHEMBL24468865 | 1159512-36-3 | Pyridine, 3-bromo-2-fluoro-6-(trifluoromethyl)- | BBL100963 | MFCD11226613 | AKOS005256137 | 3-Bromo-2-fluoro-6-(trifluoromethyl)pyridine | SB55370 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Bromo-2-fluoro-6-(trifluoromethyl)pyridine, 95% | F87001 | STL554757 | SCHEMBL24468865 | 1159512-36-3 | Pyridine, 3-bromo-2-fluoro-6-(trifluoromethyl)- | BBL100963 | MFCD11226613 | AKOS005256137 | 3-Bromo-2-fluoro-6-(trifluoromethyl)pyridine | SB55370 |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488201244
• Canonical Smiles: C1=CC(=NC(=C1Br)F)C(F)(F)F
• IUPAC Name: 3-bromo-2-fluoro-6-(trifluoromethyl)pyridine
• InChIKey: PUNDNGJEKNNZCO-UHFFFAOYSA-N
• INCHI: 1S/C6H2BrF4N/c7-3-1-2-4(6(9,10)11)12-5(3)8/h1-2H
• Isomeric SMILES: C1=CC(=NC(=C1Br)F)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 243.98
• Reaxy-Rn: 30586477
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30586477&ln=

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: Polyhalopyridines
• Alternative Parents: 2-halopyridines Aryl fluorides Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - 2-halopyridine - Aryl bromide - Aryl fluoride - Aryl halide - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions 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

• Refractive Index: 1.4623
• Flash Point(°F): 204.8 °F
• Flash Point(°C): 96 °C
• Molecular Weight: 243.980 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 242.931 Da
• Monoisotopic Mass: 242.931 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 160.000
• 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