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

CAS: 5469-26-1 Cat. No.: B135643 분자식: C₆H₁₁BrO 분자량: 179.06 Beilstein Registry Number: 506485 EC 번호: 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

개요

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

동의어

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

사양 및 순도

≥97%

보관 조건

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

배송

Ice chest + Ice pads

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순수함

≥97%

이름과 식별자

Pubchem Sid

504753046

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

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

WGK 독일

3

RTECS

EL7010000

분자량

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Insoluble in water.
• 감도: Air &light &heat sensitive
• 굴절률: n20/D 1.466
• 발화점(°F): 167 °F
• 발화점(°C): 66°C(lit.)
• 끓는점(°C): 188-194 °C
• 녹는점(°C): −10 °C
• 분자량: 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