52809-76-4

Basic information

• Product Name: 2-BROMOPROPANE-1,1,1,3,3,3-D6
• Synonyms: 2-BROMOPROPANE-1,1,1,3,3,3-D6;2-BroMopropane--d6
• CAS NO: 52809-76-4
• Molecular Formula: C₃H₇Br
• Molecular Weight: 129.03
• Product Categories: Aliphatics, Isotope Labelled Compounds, Miscellaneous Reagents
• Mol File: 52809-76-4.mol
• Article Data: 11

Chemical Properties

• Appearance: /
• CAS DataBase Reference: 2-BROMOPROPANE-1,1,1,3,3,3-D6(CAS DataBase Reference)
• NIST Chemistry Reference: 2-BROMOPROPANE-1,1,1,3,3,3-D6(52809-76-4)
• EPA Substance Registry System: 2-BROMOPROPANE-1,1,1,3,3,3-D6(52809-76-4)

Safety Data

• Hazard Codes: F,T
• Statements: 60-11-48/20-66
• Safety Statements: 53-45
• Hazardous Substances Data: 52809-76-4(Hazardous Substances Data)

Usage

Description

2-BROMOPROPANE-1,1,1,3,3,3-D6 is a deuterated analogue of 2-Bromopropane, a short chain alkyl halide. It is primarily used in organic synthesis as an alkylating agent for introducing isopropyl functional groups. The deuterium labeling in this compound makes it a valuable tool for studying reaction mechanisms and understanding the role of hydrogen bonding in various chemical processes.

Uses

Used in Organic Synthesis:
2-BROMOPROPANE-1,1,1,3,3,3-D6 is used as an alkylating agent for introducing isopropyl functional groups into organic molecules. Its deuterated nature allows for the study of reaction mechanisms and the role of hydrogen bonding in these processes.
Used in Chemical Research:
In the field of chemical research, 2-BROMOPROPANE-1,1,1,3,3,3-D6 is used as a labeled compound to investigate the effects of deuterium substitution on reaction rates, equilibria, and the behavior of molecules in various chemical environments.
Used in Pharmaceutical Industry:
2-BROMOPROPANE-1,1,1,3,3,3-D6 can be employed in the development of new drugs and drug candidates, particularly in the design and synthesis of isopropyl-containing compounds. Its deuterated form may offer insights into the impact of deuterium substitution on the pharmacokinetics and pharmacodynamics of these compounds.
Used in Material Science:
In material science, 2-BROMOPROPANE-1,1,1,3,3,3-D6 can be utilized in the synthesis of novel materials with specific properties, such as improved stability or altered reactivity, due to the presence of deuterium atoms.
Used in Environmental Science:
2-BROMOPROPANE-1,1,1,3,3,3-D6 can be applied in environmental science to study the fate and transport of deuterated compounds in the environment, providing valuable information on the behavior of these compounds and their potential impact on ecosystems.

Upstream product

• 3976-29-2 <1,1,1,3,3,3-D(6)>-Propan-2-ol 

Downstream Products

• 220505-13-5 2-[N-(diphenylmethylene)amino]-3-(²H₃-methyl),4-(²H₃)-butyronitrile 
• 127208-25-7 <1-(2H3)methyl(2-2H3)ethyl>triphenylphosphonium bromide 
• 29054-08-8 2-<(2)H3>methyl-<3,3,3-(2)H3>propanoic acid 
• 20201-29-0 2-phenyl<1,1,1,3,3,3-2H6>propane 
• 97732-77-9 C₉H⁽²⁾H₁₁ 

Relevant articles and documents

Hydrogen Rearrangements in Alkyl-, Styryl- and Alkyl Propenyl Sulfoxides

The McLafferty-type rearrangements, which are the most facile fragmentation for the styryl- and the alkyl propenyl sulfoxides, have been proven to involve at least a β-hydrogen by deuterium labelling studies. γ-Hydrogen also rearranges, yet a cyclopropane instead of an alkene is eliminated.Furthermore, alkyl propenyl sulfoxides undergo hydrogen migration only to the sulfinyl oxygen.

A stable isotope labeled 2 - isopropyl thioxanthone and its synthesis method

The invention relates to stable isotopic labeled 2-isopropylthioxanthone and a synthetic method thereof. The stable isotopic labeled 2-isopropylthioxanthone is 2-isopropylthioxanthone labeled by D or 13C. The synthetic method comprises the following steps of using benzene and acetone which are labeled by stable isotopic D or 13C as raw materials; reacting the benzene and the acetone with magnesium to obtain Grignard reagent after benzene bromination; performing reduction and hydroxide radical bromination on the acetone to obtain 2-bromic propane; performing Grignard reaction to obtain isopropyl benzene; reacting the isopropyl benzene with dithio-salicylic acid; and synthesizing to obtain the 2-isopropylthioxanthone labeled by the stable isotopic D or 13C. Compared with the prior art, the stable isotopic labeled 2-isopropylthioxanthone has the advantages that a process route is simple, the 2-isopropylthioxanthone is easy to synthesize, products are easy to separate and purify, the chemical purity of the products is above 99.0%, isotope abundance is above 98.0% atom, requirements of trace detection in the field of food safety can be met fully, and economical efficiency and using value are excellent.

Synthesis of isotopically labelled 2-isopropylthioxanthone from 2,2′-dithiosalicylic acid and deuterium cumene

Two efficient synthetic routes of stable deuterium labelled 2-isopropylthioxanthone were presented with 98.1% and 98.8% isotopic abundance in acceptable yields and excellent chemical purities. Their structures and the isotope-abundance were confirmed according to proton nuclear magnetic resonance and liquid chromatography–mass spectrometry.

Intermediacy of ion neutral complexes in the fragmentation of short-chain dialkyl sulfides

The main fragmentation processes after electron ionization of butyl methyl and butyl ethyl sulfides are rationalized by the intermediacy of the ion neutral complex [RSH · methylcyclopropane](+·) as demonstrated by extensive labeling and collision activation studies.