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

CAS: 5469-26-1 Cat. No.: B135643 Formula: C₆H₁₁BrO Molecular Weight: 179.06 Beilstein Registry Number: 506485 EC Number: 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

Overview

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

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

Specifications & Purity

≥97%

Storage

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

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Pubchem Sid

504753046

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753046

Canonical Smiles

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

Isomeric SMILES

CC(C)(C)C(=O)CBr

WGK Germany

3

RTECS

EL7010000

Molecular Weight

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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-haloketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Air &light &heat sensitive
• Refractive Index: n20/D 1.466
• Flash Point(°F): 167 °F
• Flash Point(°C): 66°C(lit.)
• Boil Point(°C): 188-194 °C
• Melt Point(°C): −10 °C
• Molecular Weight: 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