3-Bromo-2-(trifluoromethyl)pyridine - ≥98% , CAS No.590371-58-7

CAS: 590371-58-7 Cat. No.: B185421 Molecular Weight: 225.99 EC Number: 807-519-9

GRADE & PURITY ≥98%

Synonyms

Pyridine, 3-bromo-2-(trifluoromethyl)- | PS-7771 | ?3-Bromo-2-(trifluoromethyl)pyridine | AM83085 | bromo-2-trifluoromethylpyridine | AB45623 | FT-0656163 | AC-24536 | 3-Bromo-2-trifluoromethylpyridine | 3-bromo-2-trifluoromethyl-pyridine | BBL103965 | AK

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Pyridine, 3-bromo-2-(trifluoromethyl)- | PS-7771 | ?3-Bromo-2-(trifluoromethyl)pyridine | AM83085 | bromo-2-trifluoromethylpyridine | AB45623 | FT-0656163 | AC-24536 | 3-Bromo-2-trifluoromethylpyridine | 3-bromo-2-trifluoromethyl-pyridine | BBL103965 | AK

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197440
• Canonical Smiles: C1=CC(=C(N=C1)C(F)(F)F)Br
• IUPAC Name: 3-bromo-2-(trifluoromethyl)pyridine
• InChIKey: SMZAZDGFGOHROS-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrF3N/c7-4-2-1-3-11-5(4)6(8,9)10/h1-3H
• Isomeric SMILES: C1=CC(=C(N=C1)C(F)(F)F)Br
• Molecular Weight: 225.99
• Reaxy-Rn: 9477898
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9477898&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen 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 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

Chemical and Physical Properties

• Molecular Weight: 225.990 g/mol
• XLogP3: 2.500
• 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. Xi-Long Guo, Chun-Yan Zhao, Cui-Ping Zhang, Yi Zhu, Qing-Rong Wu, Yuan-Qing Zhou, Ya-Hong Fei, Fang Ge, Wei Shi.  (2024)  Synthesis and antifungal activity of 2,4-diacetylphloroglucinol analogues.  Phytochemistry Letters,      [PMID:] [10.1016/j.phytol.2024.01.013]