Methyl 5-bromo-2-fluoronicotinate - ≥98% , CAS No.931105-37-2

CAS: 931105-37-2 Cat. No.: M195899 Peso molecular: 234.02 Número EC: 814-534-4

GRADE & PURITY ≥98%

Synonyms

methyl 5-bromo-2-fluoronicotinate | SB10307 | MFCD11617316 | AKOS005073576 | METHYL 5-BROMO-2-FLUORO-3-PYRIDINECARBOXYLATE | SY067161 | DTXSID80670548 | FT-0650024 | AM20061777 | QWPLSFRRQYGYTD-UHFFFAOYSA-N | AC-33414 | Methyl5-Bromo-2-fluoronicotinate |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

methyl 5-bromo-2-fluoronicotinate | SB10307 | MFCD11617316 | AKOS005073576 | METHYL 5-BROMO-2-FLUORO-3-PYRIDINECARBOXYLATE | SY067161 | DTXSID80670548 | FT-0650024 | AM20061777 | QWPLSFRRQYGYTD-UHFFFAOYSA-N | AC-33414 | Methyl5-Bromo-2-fluoronicotinate |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504770606
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770606
• Sonrisas canónicas: COC(=O)C1=C(N=CC(=C1)Br)F
• IUPAC Name: methyl 5-bromo-2-fluoropyridine-3-carboxylate
• InChIKey: QWPLSFRRQYGYTD-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrFNO2/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)F
• Peso molecular: 234.02
• Reaxy-Rn: 15467362
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15467362&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 fluorides Aryl bromides Vinylogous halides Methyl esters Heteroaromatic compounds 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 - Methyl ester - Vinylogous halide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organic oxide - Organic nitrogen compound - 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

• Peso molecular: 234.020 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 232.949 Da
• Monoisotopic Mass: 232.949 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