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

CAS: 5469-26-1 Cat. No.: B135643 Formule: C₆H₁₁BrO Poids moléculaire: 179.06 Beilstein Registry Number: 506485 Numéro CE: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

≥97%

Conditions de stockage de stockage

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

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 504753046
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753046
• Sourires canoniques: 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
• Isomères SMILES: CC(C)(C)C(=O)CBr
• WGK Allemagne: 3
• RTECS: EL7010000
• Poids moléculaire: 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
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-haloketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Solubilité: Insoluble in water.
• Sensibilité: Air &light &heat sensitive
• Indice de réfraction: n20/D 1.466
• Point d'éclair (°F): 167 °F
• Point d'éclair (°C): 66°C(lit.)
• Point d'ébullition (°C): 188-194 °C
• Point de fusion (°C): −10 °C
• Poids moléculaire: 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