Methyl 2-Bromonicotinate - ≥98%(GC) , CAS No.52718-95-3

CAS: 52718-95-3 Cat. No.: M158728 Molecular Weight: 216.03 EC Number: 801-154-9

GRADE & PURITY ≥98%(GC)

Synonyms

3-Pyridinecarboxylic acid, 2-bromo-, methyl ester | GS-5009 | METHYL 2-BROMO-3-PYRIDINECARBOXYLATE | Methyl-2-bromonicotinate | methyl2-bromonicotinate | Methyl 2-bromopyridine-3-carboxylate, 97% | AB31400 | SCHEMBL111436 | trans-2,3-Dimethoxy- beta -nitr

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Pyridinecarboxylic acid, 2-bromo-, methyl ester | GS-5009 | METHYL 2-BROMO-3-PYRIDINECARBOXYLATE | Methyl-2-bromonicotinate | methyl2-bromonicotinate | Methyl 2-bromopyridine-3-carboxylate, 97% | AB31400 | SCHEMBL111436 | trans-2, 3-Dimethoxy- beta -nitr

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504767069
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767069
• Canonical Smiles: COC(=O)C1=C(N=CC=C1)Br
• IUPAC Name: methyl 2-bromopyridine-3-carboxylate
• InChIKey: RAFFKXWNTXTTFO-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3
• Isomeric SMILES: COC(=O)C1=C(N=CC=C1)Br
• WGK Germany: 3
• Molecular Weight: 216.03
• Reaxy-Rn: 122130
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=122130&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: 2-halopyridines Aryl bromides Vinylogous halides Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - 2-halopyridine - Aryl bromide - Aryl halide - Methyl ester - Vinylogous halide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - 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

• Sensitivity: air sensitive
• Flash Point(°C): 108 °C
• Melt Point(°C): 31 °C
• Molecular Weight: 216.030 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 214.958 Da
• Monoisotopic Mass: 214.958 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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