Methyl 5-Bromo-2-chloronicotinate - ≥98%(GC) , CAS No.78686-79-0

CAS: 78686-79-0 Cat. No.: M158729 Peso molecular: 250.48 Número EC: 801-596-2

GRADE & PURITY ≥98%(GC)

Synonyms

BBL011233 | methyl-5-bromo-2-chloronicotinate | METHYL5-BROMO-2-CHLORONICOTINATE | DTXSID50376904 | 5-Bromo-2-chloro-3-pyridinecarboxylic Acid Methyl Ester | AKOS005069304 | CL0222 | Methyl 5-bromo-2-chloronicotinate, AldrichCPR | 3-PYRIDINECARBOXYLIC ACI

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BBL011233 | methyl-5-bromo-2-chloronicotinate | METHYL5-BROMO-2-CHLORONICOTINATE | DTXSID50376904 | 5-Bromo-2-chloro-3-pyridinecarboxylic Acid Methyl Ester | AKOS005069304 | CL0222 | Methyl 5-bromo-2-chloronicotinate, AldrichCPR | 3-PYRIDINECARBOXYLIC ACI

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488193359
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193359
• Sonrisas canónicas: COC(=O)C1=C(N=CC(=C1)Br)Cl
• IUPAC Name: methyl 5-bromo-2-chloropyridine-3-carboxylate
• InChIKey: MOMQDEDQGJAKII-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrClNO2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3
• Isómeros SMILES: COC(=O)C1=C(N=CC(=C1)Br)Cl
• WGK Alemania: 3
• Peso molecular: 250.48
• Reaxy-Rn: 4394169
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4394169&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 2-halopyridines Aryl bromides Aryl chlorides Vinylogous halides Heteroaromatic compounds Methyl esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organobromides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Polyhalopyridine - 2-halopyridine - Aryl bromide - Aryl chloride - Aryl halide - Heteroaromatic compound - Methyl ester - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - 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

• Solubilidad: Soluble in Methanol
• Sensibilidad: Moisture & air & heat sensitive
• Punto de inflamación (°F): >230 °F
• Punto de inflamación (°C): >110 °C
• Punto de fusión (°C): 48-53°C
• Peso molecular: 250.480 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 248.919 Da
• Monoisotopic Mass: 248.919 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 179.000
• 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