6-Bromonicotinic acid ethyl ester - ≥98% , CAS No.132334-98-6

CAS: 132334-98-6 Cat. No.: B181171 Fórmula: C₈H₈BrNO₂ Peso molecular: 230.1

GRADE & PURITY ≥98%

Synonyms

ETHYL 2-BROMO-5-PYRIDINECARBOXYLATE | 6-BROMONICOTINIC ACID ETHYL ESTER | 3-Pyridinecarboxylic acid, 6-bromo-, ethyl ester | Ethyl 6-bromonicotinate | 6-Bromo Nicotinic Acid Ethyl Ester | ethyl 6-bromopyridine-3-carboxylate | Ethyl6-bromonicotinate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

ETHYL 2-BROMO-5-PYRIDINECARBOXYLATE | 6-BROMONICOTINIC ACID ETHYL ESTER | 3-Pyridinecarboxylic acid, 6-bromo-, ethyl ester | Ethyl 6-bromonicotinate | 6-Bromo Nicotinic Acid Ethyl Ester | ethyl 6-bromopyridine-3-carboxylate | Ethyl6-bromonicotinate

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488198738

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488198738

Sorrisos canónicos

CCOC(=O)C1=CN=C(C=C1)Br

IUPAC Name

ethyl 6-bromopyridine-3-carboxylate

InChIKey

NTOOSJSHTQNLKP-UHFFFAOYSA-N

INCHI

1S/C8H8BrNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3-5H,2H2,1H3

SMILES isoméricas

CCOC(=O)C1=CN=C(C=C1)Br

Peso molecular

230.1

Reaxy-Rn

8900489

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8900489&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: 2-halopyridines Aryl bromides Heteroaromatic compounds Carboxylic acid esters 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 - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 230.060 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 228.974 Da
• Monoisotopic Mass: 228.974 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 163.000
• 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