1,4-Dibromobutane-2,2,3,3-d4

Base Information

• Chemical Name: 1,4-Dibromobutane-2,2,3,3-d4
• CAS No.: 52089-63-1
• Molecular Formula: C4H4 Br2 D4
• Molecular Weight: 219.94
• European Community (EC) Number: 693-070-2
• DSSTox Substance ID: DTXSID50448453
• Nikkaji Number: J1.194.035H
• Wikidata: Q82267443
• Mol file: 52089-63-1.mol

Synonyms:1,4-Dibromobutane-2,2,3,3-d4;52089-63-1;1,4-dibromo-2,2,3,3-tetradeuteriobutane;SCHEMBL95676;HY-Y0350S;DTXSID50448453;AKOS015913647;Butane-2,2,3,3-d4, 1,4-dibromo-;CS-0567939;D99436;1,4-Dibromobutane-2,2,3,3-d4, 98 atom % D

Chemical Property of 1,4-Dibromobutane-2,2,3,3-d4

Chemical Property:

• Melting Point: −20 °C(lit.)
• Refractive Index: n20/D 1.5186(lit.)
• Boiling Point: 63-65 °C/6 mmHg(lit.)
• PSA: 0.00000
• Density: 1.908 g/mL at 25 °C
• LogP: 2.55640
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 219.92233
• Heavy Atom Count: 6
• Complexity: 17.5

Purity/Quality:

99% ^*data from raw suppliers

1,4-Dibromobutane-2,2,3,3-d4 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,T
• Statements: 36/37/38-41-37/38-25
• Safety Statements: 26-36-45-39

MSDS Files:

Useful:

• Canonical SMILES: C(CCBr)CBr
• Isomeric SMILES: [2H]C([2H])(CBr)C([2H])([2H])CBr
• Uses: 1,4-Dibromobutane-2,2,3,3-d4 (CAS# 52089-63-1) is a useful isotopically labeled research compound.

Technology Process of 1,4-Dibromobutane-2,2,3,3-d4

There total 3 articles about 1,4-Dibromobutane-2,2,3,3-d4 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: 84.0%

1,4-Butandiol-2,2,3,3-d4 (38274-25-8) → 1,4-dibromo-2,2,3,3-tetradeuteriobutane (52089-63-1)

Guidance literature:

With hydrogen bromide; In sulfuric acid; for 3h; Heating;

DOI:10.1021/ja00271a001

Reference yield:

acetylenedicarboxylic acid diethyl ester (762-21-0) → 1,4-dibromo-2,2,3,3-tetradeuteriobutane (52089-63-1)

Guidance literature:

With lithium aluminium tetrahydride; sulfuric acid; hydrogen bromide; deuterium; palladium on activated charcoal; platinum on activated charcoal; Yield given. Multistep reaction;

Reference yield:

→ 1,4-dibromo-2,2,3,3-tetradeuteriobutane (52089-63-1)

Guidance literature:

2,2,3,3-Tetradeutero-butandiol-(1,4) u. PBr3/20grad,1h/80grad,12h;

upstream raw materials:

1,4-Butandiol-2,2,3,3-d4

acetylenedicarboxylic acid diethyl ester

Downstream raw materials:

cyclopentanone-3,3,4,4-d₄

Refernces

• 1、 Nagashima, Hideo,Michino, Yoshiyuki,Ara, Ken-ichi,Fukahori, Takahiko,Itoh, Kenji. "Formation of RuII-alkyl-butadiene complexes from dihalogeno-RuIV-allyl precursors by the reaction with BrMg(CH2)4MgBr: a novel decomposition pathway for ruthena(IV)cyclopentane intermediates". . p. 189 - 196. Retrieved 2007/10/02.