6-Bromo-5-fluoropyridine-3-carboxylic acid - ≥96% , CAS No.38186-87-7

CAS: 38186-87-7 Cat. No.: B170039 Molecular Weight: 220 EC Number: 693-873-8

GRADE & PURITY ≥96%

Synonyms

PS-11713 | EN300-115456 | AKOS005255474 | 6-Bromo-5-fluoronicotinicacid | 6-Bromo-5-fluoro-pyridine-3-carboxylic acid | 6-Bromo-5-fluoropyridine-3-carboxylic acid | 6-Bromo-5-fluoronicotinic acid | 6-bromo-5-fluoro-nicotinic acid | SCHEMBL487554 | YYLYQDS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PS-11713 | EN300-115456 | AKOS005255474 | 6-Bromo-5-fluoronicotinicacid | 6-Bromo-5-fluoro-pyridine-3-carboxylic acid | 6-Bromo-5-fluoropyridine-3-carboxylic acid | 6-Bromo-5-fluoronicotinic acid | 6-bromo-5-fluoro-nicotinic acid | SCHEMBL487554 | YYLYQDS

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504770647
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770647
• Canonical Smiles: C1=C(C=NC(=C1F)Br)C(=O)O
• IUPAC Name: 6-bromo-5-fluoropyridine-3-carboxylic acid
• InChIKey: YYLYQDSWERQSTR-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrFNO2/c7-5-4(8)1-3(2-9-5)6(10)11/h1-2H,(H,10,11)
• Isomeric SMILES: C1=C(C=NC(=C1F)Br)C(=O)O
• WGK Germany: 3
• Molecular Weight: 220
• Reaxy-Rn: 388212
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=388212&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Polyhalopyridines 2-halopyridines Aryl fluorides Aryl bromides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Polyhalopyridine - 2-halopyridine - Aryl bromide - Aryl fluoride - Aryl halide - Heteroaromatic compound - Carboxylic acid derivative - Azacycle - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• 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

• Melt Point(°C): 191-196 °C
• Molecular Weight: 220.000 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 218.933 Da
• Monoisotopic Mass: 218.933 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 167.000
• 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