1,3-Dibromoacetone

Base Information

• Chemical Name: 1,3-Dibromoacetone
• CAS No.: 816-39-7
• Molecular Formula: C3H4Br2O
• Molecular Weight: 215.872
• Hs Code.: 29141900
• European Community (EC) Number: 212-430-8
• NSC Number: 249810
• UNII: A9T6SLA83G
• DSSTox Substance ID: DTXSID1061156
• Nikkaji Number: J79.963G
• Wikidata: Q72463748
• Mol file: 816-39-7.mol

Synonyms:1,3-dibromo-2-propanone;1,3-dibromopropanone

Chemical Property of 1,3-Dibromoacetone

Chemical Property:

• Appearance/Colour: yellow to dark brown liquid
• Vapor Pressure: 0.675mmHg at 25°C
• Melting Point: 29-30℃
• Refractive Index: 1.5470
• Boiling Point: 216.7 °C at 760 mmHg
• Flash Point: 102.3 °C
• PSA: 17.07000
• Density: 2.125 g/cm³
• LogP: 1.34530
• Storage Temp.: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
• Sensitive.: Moisture Sensitive
• Solubility.: Soluble in acetone, chloroform, dichloromethane and methanol.
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 215.86084
• Heavy Atom Count: 6
• Complexity: 46.8

Purity/Quality:

96% 1H NMR ^*data from raw suppliers

1,3-Dibromoacetone,TechnicalGrade ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(=O)CBr)Br
• Uses: 1,3-Dibromoacetone is used as an antibiotic and antimicrobial agent.

Technology Process of 1,3-Dibromoacetone

There total 27 articles about 1,3-Dibromoacetone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

1,2,3-tribromo-2-methoxypropane (273218-19-2) → 1,3-dibromoroacetone (816-39-7)

Guidance literature:

With dmap; In dichloromethane; at 20 ℃; for 4h;

DOI:10.1021/jo991822l

Reference yield: 88.0%

2,2'-diphenoxy-2,2'-azopropane (26307-21-1) → 4-bromo-phenol (106-41-2) + 1,3-dibromoroacetone (816-39-7) + 1,1,3-tribromoacetone (3475-39-6)

Guidance literature:

With bromine; In tetrachloromethane; acetonitrile; Ambient temperature;

DOI:10.1039/c39860001159

Reference yield: 84.0%

1,3-Dibromo-1-trimethylsilanyl-propan-2-one (80395-70-6) → Trimethylmethoxysilane (1825-61-2) + 1,3-dibromoroacetone (816-39-7)

Guidance literature:

With methanol;

upstream raw materials:

bromo-3-chloro-propanone

1,3-dibromo-2-hydroxypropane

1,3-diiodopropan-2-one

acetone

Downstream raw materials:

1,1,3-tribromoacetone

2,2-bis(bromomethyl)-1,3-dioxolane

1,1,1,3-tetrabromo-propan-2-one

bromo-3-chloro-propanone

Refernces

• 1、 Liu, Ping,Huang, Yun-Qing,Cai, Wen-Jing,Yuan, Bi-Feng,Feng, Yu-Qi. "Profiling of thiol-containing compounds by stable isotope labeling double precursor ion scan mass spectrometry". . p. 9765 - 9773. Retrieved 2014.
• 2、 Pereira, Vera Lúcia P.,da Silva, Fernanda Priscila N. R.,da Silva, Sara R. B.,dos Santos, Priscila F.. "Expeditious Syntheses to Pharmochemicals 1,3-Dihydroxyacetone, 1,3-Dichloro-, 1,3-Dibromo- And 1,3-Diiodoacetone from Glycerol 1,3-Dichlorohydrin Using Homogenous and Heterogenous Medium". . p. 1725 - 1731. Retrieved 2020/10/09.
• 3、 -. "Cyclopenta[d]pyrimidines And Substituted Cyclopenta[d]pyrimidines As Antitubulin and Microtubule Targeting Agents, Monocyclic Pyrimidines As Tubulin Inhibitors, And Pyrrolopyrimidines As Targeted Antifolates And Tubulin and Multiple Receptor Tyrosine Kinase Inhibition And Antitumor Agents". . . Retrieved 2016/11/09.