3-Bromo-5-fluoropyridine-2-carboxylic acid - ≥97% , CAS No.1189513-55-0

CAS: 1189513-55-0 Cat. No.: B166323 Peso molecular: 220 Número EC: 802-373-2

GRADE & PURITY ≥97%

Synonyms

FT-0679904 | BBL101625 | AKOS005259665 | PS-6376 | W-205027 | AU-004/43508220 | SY066961 | J-512022 | SCHEMBL16634502 | STL555421 | 3-Bromo-5-fluoropicolinicacid | 3-Bromo-5-fluoropyridin-2-carboxylicacid | 3-Bromo-5-fluoropyridine-2-carboxylic acid | 3-B

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

FT-0679904 | BBL101625 | AKOS005259665 | PS-6376 | W-205027 | AU-004/43508220 | SY066961 | J-512022 | SCHEMBL16634502 | STL555421 | 3-Bromo-5-fluoropicolinicacid | 3-Bromo-5-fluoropyridin-2-carboxylicacid | 3-Bromo-5-fluoropyridine-2-carboxylic acid | 3-B

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488201601
• Sonrisas canónicas: C1=C(C=NC(=C1Br)C(=O)O)F
• IUPAC Name: 3-bromo-5-fluoropyridine-2-carboxylic acid
• InChIKey: JNOJGNTXRVBLGR-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrFNO2/c7-4-1-3(8)2-9-5(4)6(10)11/h1-2H,(H,10,11)
• Isómeros SMILES: C1=C(C=NC(=C1Br)C(=O)O)F
• Peso molecular: 220
• Reaxy-Rn: 24637686
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24637686&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Polyhalopyridines Aryl fluorides Aryl bromides Vinylogous halides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Polyhalopyridine - Aryl bromide - Aryl fluoride - Aryl halide - Vinylogous halide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 130-133℃
• Peso molecular: 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