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HomeProduct name listDiethyl 2,5-dibromohexanedioate

Diethyl 2,5-dibromohexanedioate

  • CAS NO.:869-10-3
  • Empirical Formula: C10H16Br2O4
  • Molecular Weight: 360.04
  • MDL number: MFCD00276565
  • EINECS: 200-059-4
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-11-29 16:50:29
Diethyl 2,5-dibromohexanedioate Structural

What is Diethyl 2,5-dibromohexanedioate?

The Uses of Diethyl 2,5-dibromohexanedioate

Diethyl 2,5-dibromohexanedioate can be used as organic synthesis intermediates and pharmaceutical intermediates, mainly used in laboratory research and development processes and chemical production processes.

The Uses of Diethyl 2,5-dibromohexanedioate

Diethyl meso-2,5-dibromoadipate may be employed as difunctional initiator during n-butyl acrylate (n-BuA) polymerization, leading to α,ω-bromo-poly(n-BuA) having narrow molecular weight distribution. It was also used:

  • as bifunctional atom transfer radical polymerization (ATRP) initiator
  • as initiator during the solution polymerization of octadecyl ester ether dimer by ATRP
  • in the synthesis of diethyl 2,5-diazidoadipate

General Description

Diethyl meso-2,5-dibromoadipate reacts with N-methylallylamine in the presence of potassium carbonate to yield two diastereomers of diethyl 2-allyl-N-methylpyrrolidine-2,5-dicarboxylate.

Synthesis

1.jpg
meso-2,5-Dibromo-hexanedioic acid diethyl ester JS-053: Adipic acid (795 g, 3.93 mol) was added in small portions to thionylchloride (980 mL, 5.44 mol) for 2 hours at 65 degC. This suspension was mechanically stirred and heated on an oil bath for an additional 3.5 hours at 70 degC, until the gas evolution was finished. To the UV lamp irradiated (2x 120W) solution was added dropwise bromine (664 mL, 12.48 mol) for 7 hours at 85-95 degC. After finishing of absorption of bromine, the reaction mixture was cooled down, poured into ethanol (4000 mL, 96 %) at -5 degC and mechanically stirred for an additional 1 week at rt. Crystals were filtered off and washed with ethanol (2x 300 mL, 96 %) to afford meso-2,5-dibromo-hexanedioic acid diethyl ester (JS-053, 1343 g, 3.73 mol, yield 95 %, GC 98 %, mp 66 degC/lit.

Properties of Diethyl 2,5-dibromohexanedioate

Melting point: 65-67 °C (lit.)
Boiling point: 134°C/0.5mmHg(lit.)
Density  1.7082 (rough estimate)
refractive index  1.5010 (estimate)
storage temp.  under inert gas (nitrogen or Argon) at 2–8 °C
solubility  DCM
form  Solid
color  Brown
Sensitive  Light Sensitive
InChI InChI=1S/C10H16Br2O4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h7-8H,3-6H2,1-2H3
CAS DataBase Reference 869-10-3(CAS DataBase Reference)

Safety information for Diethyl 2,5-dibromohexanedioate

Signal word Danger
Pictogram(s)
ghs
Corrosion
Corrosives
GHS05
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H314:Skin corrosion/irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P260:Do not breathe dust/fume/gas/mist/vapours/spray.
P271:Use only outdoors or in a well-ventilated area.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P301+P330+P331:IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for Diethyl 2,5-dibromohexanedioate

InChIKey UBCNJHBDCUBIPB-UHFFFAOYSA-N
SMILES C(OCC)(=O)C(Br)CCC(Br)C(OCC)=O

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