3-Bromo-5-(trifluoromethyl)picolinic acid - ≥95% , CAS No.959245-76-2

CAS: 959245-76-2 Cat. No.: B670108 Peso molecular: 270.00

GRADE & PURITY ≥95%

Synonyms

3-Bromo-5-(trifluoromethyl)picolinic acid | 3-BROMO-5-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXYLIC ACID | 3-Bromo-5-(trifluoromethyl)-2-pyridinecarboxylic acid | SCHEMBL11126436 | DTXSID80514771 | DGCOFXUWTIYTNZ-UHFFFAOYSA-N | AMY13926 | MFCD11036124 | AKOS0160

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

3-Bromo-5-(trifluoromethyl)picolinic acid | 3-BROMO-5-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXYLIC ACID | 3-Bromo-5-(trifluoromethyl)-2-pyridinecarboxylic acid | SCHEMBL11126436 | DTXSID80514771 | DGCOFXUWTIYTNZ-UHFFFAOYSA-N | AMY13926 | MFCD11036124 | AKOS0160

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Propiedades del producto

• ALogP: 2.3

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=NC(=C1Br)C(=O)O)C(F)(F)F
• IUPAC Name: 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylic acid
• InChIKey: DGCOFXUWTIYTNZ-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14)
• Isómeros SMILES: C1=C(C=NC(=C1Br)C(=O)O)C(F)(F)F
• CAS alternativo: 959245-76-2
• Peso molecular: 270.00

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxylic acids
          • Level6 Pyridine-2-carboxylic acids
            • Level7 5-alkyl-2-carboxypyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxylic acids - Pyridine-2-carboxylic acids
• Direct Parent: 5-alkyl-2-carboxypyrimidines
• Alternative Parents: Aryl bromides Vinylogous halides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-alkyl-2-carboxypyrimidine - Aryl bromide - Aryl halide - Heteroaromatic compound - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 5-alkyl-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkyl group at the 5-position of the pyridine ring.
• 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

• Peso molecular: 270.000 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 268.93 Da
• Monoisotopic Mass: 268.93 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• 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