1-Bromopentane-5,5,5-d3

Base Information

• Chemical Name: 1-Bromopentane-5,5,5-d3
• CAS No.: 75736-50-4
• Molecular Formula: C5H8 Br D3
• Molecular Weight: 154.06
• European Community (EC) Number: 694-071-0
• DSSTox Substance ID: DTXSID70480855
• Wikidata: Q82315965
• Mol file: 75736-50-4.mol

Synonyms:1-Bromopentane-5,5,5-d3;75736-50-4;5-bromo-1,1,1-trideuteriopentane;SCHEMBL13916472;1-bromo(5,5,5-?H?)pentane;DTXSID70480855;1-Bromopentane-5,5,5-d3, 99 atom % D;D98279

Chemical Property of 1-Bromopentane-5,5,5-d3

Chemical Property:

• Melting Point: -95 °C(lit.)
• Boiling Point: 130 °C(lit.)
• Flash Point: 88 °F
• PSA: 0.00000
• Density: 1.242 g/mL at 25 °C
• LogP: 2.57150
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 153.02324
• Heavy Atom Count: 6
• Complexity: 19.9

Purity/Quality:

98% ^*data from raw suppliers

1-Bromopentane-5,5,5-d3 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCBr
• Isomeric SMILES: [2H]C([2H])([2H])CCCCBr
• Uses: 1-Bromopentane-5,5,5-d3 (CAS# 75736-50-4) is a useful isotopically labeled research compound.

Technology Process of 1-Bromopentane-5,5,5-d3

There total 4 articles about 1-Bromopentane-5,5,5-d3 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: 81.0%

1-Phenoxy-<5,5,5-D3>pentan (84615-44-1) → 1-Brom-<5,5,5-D3>pentan (75736-50-4)

Guidance literature:

With boron tribromide;

Reference yield:

5-phenoxyvaleric acid (7170-40-3) → 1-Brom-<5,5,5-D3>pentan (75736-50-4)

Guidance literature:

Multi-step reaction with 4 steps

1: 43 percent / LiAlD₄

2: 89 percent / KOH

3: 59 percent / LiAlD₄

4: 81 percent / BBr₃

With potassium hydroxide; lithium aluminium deuteride; boron tribromide;

Reference yield:

5-Phenoxy-<1,1-D2>-1-pentanol (84615-42-9) → 1-Brom-<5,5,5-D3>pentan (75736-50-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 89 percent / KOH

2: 59 percent / LiAlD₄

3: 81 percent / BBr₃

With potassium hydroxide; lithium aluminium deuteride; boron tribromide;

upstream raw materials:

1-Phenoxy-<5,5,5-D3>pentan

5-phenoxyvaleric acid

5-Phenoxy-<1,1-D2>-1-pentanol

p-Toluolsulfonsaeure-(5-phenoxy-<1,1-D2>pentylester)

Downstream raw materials:

6,6,6-trideuteriohexanoic acid

[5,5,5-2H3]-1-iodopentane

9-[(2)H3]-4-oxo-2(E)-nonenal