5-Bromo-6-chloronicotinic acid - ≥97% , CAS No.29241-62-1

CAS: 29241-62-1 Cat. No.: B123197 Molecular Weight: 236.45 EC Number: 681-683-8

GRADE & PURITY ≥97%

Synonyms

B4355 | 5-bromo-6-chloronicotinic acid | 5-bromo-6-chloro-nicotinic acid | EN300-198793 | 8W-0257 | DXEUARPQHJXMII-UHFFFAOYSA-N | AKOS005071440 | 5-bromo-6-chloro-3-pyridinecarboxylic acid | SCHEMBL439096 | Z1269156435 | STL555660 | J-517122 | EN300-10368

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

B4355 | 5-bromo-6-chloronicotinic acid | 5-bromo-6-chloro-nicotinic acid | EN300-198793 | 8W-0257 | DXEUARPQHJXMII-UHFFFAOYSA-N | AKOS005071440 | 5-bromo-6-chloro-3-pyridinecarboxylic acid | SCHEMBL439096 | Z1269156435 | STL555660 | J-517122 | EN300-10368

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488189269
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189269
• Canonical Smiles: C1=C(C=NC(=C1Br)Cl)C(=O)O
• IUPAC Name: 5-bromo-6-chloropyridine-3-carboxylic acid
• InChIKey: DXEUARPQHJXMII-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrClNO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
• Isomeric SMILES: C1=C(C=NC(=C1Br)Cl)C(=O)O
• Molecular Weight: 236.45
• Reaxy-Rn: 472863
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=472863&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 chlorides Aryl bromides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Polyhalopyridine - 2-halopyridine - Aryl bromide - Aryl chloride - Aryl halide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 170-173°C
• Molecular Weight: 236.450 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 234.904 Da
• Monoisotopic Mass: 234.904 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