2-Bromo-6-(trifluoromethyl)pyridine - ≥98% , CAS No.189278-27-1

CAS: 189278-27-1 Cat. No.: B124305 Molecular Weight: 225.99 EC Number: 634-229-8

GRADE & PURITY ≥98%

Synonyms

6-trifluoromethyl-2-bromopyridine | BBL103783 | SY001906 | AB04069 | 2-Bromo-6-(trifluoromethyl)pyridine | AKOS005063456 | BDBM113773 | DTXSID70382345 | 2-Bromo-6-trifluoronethylpyridine | W-206395 | B3759 | BCP15794 | SCHEMBL37428 | A813311 | EN300-10889

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-trifluoromethyl-2-bromopyridine | BBL103783 | SY001906 | AB04069 | 2-Bromo-6-(trifluoromethyl)pyridine | AKOS005063456 | BDBM113773 | DTXSID70382345 | 2-Bromo-6-trifluoronethylpyridine | W-206395 | B3759 | BCP15794 | SCHEMBL37428 | A813311 | EN300-10889

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193902
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193902
• Canonical Smiles: C1=CC(=NC(=C1)Br)C(F)(F)F
• IUPAC Name: 2-bromo-6-(trifluoromethyl)pyridine
• InChIKey: DOWNSQADAFSSAR-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrF3N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H
• Isomeric SMILES: C1=CC(=NC(=C1)Br)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 225.99
• Reaxy-Rn: 9043724
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9043724&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: 2-halopyridines
• Alternative Parents: Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyridine - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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

• Solubility: Soluble in Methanol
• Boil Point(°C): 96°C/30mmHg
• Melt Point(°C): 48-51°C
• Molecular Weight: 225.990 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 224.94 Da
• Monoisotopic Mass: 224.94 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• 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

References

1. Qiuyu Lin, Luyun Xue, Jiannan Sun, Yuanchao Wang, Heyong Cheng.  (2022)  Suzuki C–C Coupling in Paper Spray Ionization: Microsynthesis of Biaryls and High-Sensitivity MS Detection of Aryl Bromides.  JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY,      [PMID:36074999] [10.1021/jasms.2c00192]