1-Bromopinacolone - ≥97% , CAS No.5469-26-1

CAS: 5469-26-1 Cat. No.: B135643 Fórmula: C₆H₁₁BrO Peso molecular: 179.06 Beilstein Registry Number: 506485 Número EC: 226-794-0

GRADE & PURITY ≥97%

Synonyms

2-BUTANONE, 1-BROMO-3,3-DIMETHYL- | 1-bromo -3,3-dimethylbutan-2-one | bromomethyl-tert-butylketone | DTXSID50203145 | EN300-21881 | Bromopinacolone | BRN 0506485 | 1-Bromopinacolone | 1-Bromopinacolone, >=97% | 4-bromo-2,2-dimethylbutan-3-one | BCP19288

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

1-Bromopinacolone is an α-bromoketone-aldehyde. Coupling of 1-bromopinacolone with various aldehyde electrophiles catalyzed by SmI2 has been reported. It acts as reversible competitive inhibitor for acetylcholinesterase, during hydrolysis of acetylcholine.

Specifications

Sinónimos

2-BUTANONE, 1-BROMO-3,3-DIMETHYL- | 1-bromo -3,3-dimethylbutan-2-one | bromomethyl-tert-butylketone | DTXSID50203145 | EN300-21881 | Bromopinacolone | BRN 0506485 | 1-Bromopinacolone | 1-Bromopinacolone, >=97% | 4-bromo-2,2-dimethylbutan-3-one | BCP19288

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Protected from light,Store at -20°C,Argon charged

Enviado en

Ice chest + Ice pads

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

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504753046
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753046
• Sonrisas canónicas: CC(C)(C)C(=O)CBr
• IUPAC Name: 1-bromo-3,3-dimethylbutan-2-one
• InChIKey: SAIRZMWXVJEBMO-UHFFFAOYSA-N
• INCHI: 1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
• Isómeros SMILES: CC(C)(C)C(=O)CBr
• WGK Alemania: 3
• RTECS: EL7010000
• Peso molecular: 179.06
• Beilstein: 506485
• Reaxy-Rn: 506485
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506485&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-haloketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Alpha-haloketones
• Alternative Parents: Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-haloketone - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O 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: Insoluble in water.
• Sensibilidad: Air &light &heat sensitive
• Índice de refracción: n20/D 1.466
• Punto de inflamación (°F): 167 °F
• Punto de inflamación (°C): 66°C(lit.)
• Punto de ebullición (°C): 188-194 °C
• Punto de fusión (°C): −10 °C
• Peso molecular: 179.050 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 177.999 Da
• Monoisotopic Mass: 177.999 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 91.200
• 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