Benzene-d5, (1-bromoethyl-1,2,2,2-d4)-

Base Information

• Chemical Name: Benzene-d5, (1-bromoethyl-1,2,2,2-d4)-
• CAS No.: 68239-29-2
• Molecular Formula: C8H9Br
• Molecular Weight: 193.992
• European Community (EC) Number: 269-442-1
• DSSTox Substance ID: DTXSID601241655
• Nikkaji Number: J289.083F
• Mol file: 68239-29-2.mol

Synonyms:EINECS 269-442-1;68239-29-2;Benzene-d5, (1-bromoethyl-1,2,2,2-d4)-;Benzene-1,2,3,4,5-d5, 6-(1-bromoethyl-1,2,2,2-d4)-;[1-bromo(2H4)ethyl](2H5)benzene;alpha-Bromo-alpha,beta,beta,beta,2,3,4,5,6-nonadeuteroethylbenzene;(1-Bromo(2H4)ethyl)(2H5)benzene;C8BrD9;C8-Br-D9;DTXSID601241655;6-(1-Bromoethyl-1,2,2,2-d4)benzene-1,2,3,4,5-d5

Chemical Property of Benzene-d5, (1-bromoethyl-1,2,2,2-d4)-

Chemical Property:

• Vapor Pressure: 0.405mmHg at 25°C
• Boiling Point: 203°Cat760mmHg
• Flash Point: 80.2°C
• Density: 1.425g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 193.04525
• Heavy Atom Count: 9
• Complexity: 74.6

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=CC=C1)Br
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])(C([2H])([2H])[2H])Br)[2H])[2H]

Technology Process of Benzene-d5, (1-bromoethyl-1,2,2,2-d4)-

There total 4 articles about Benzene-d5, (1-bromoethyl-1,2,2,2-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:

acetophenone-d5 (28077-64-7) → (+/-)-1-phenylethyl bromide-d9 (68239-29-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / deuterium oxide; sodium hydroxide / dioxane / 24 h / 20 °C

2: 56.7 g / sodium borodeuteride / methanol / 1 h / 0 °C

3: 70.7 g / 1 h / 20 °C

With sodium hydroxide; sodium borodeuteride; water-d2; In 1,4-dioxane; methanol;

DOI:10.1021/ol010108z

Reference yield:

benzene-d6 (1076-43-3) → (+/-)-1-phenylethyl bromide-d9 (68239-29-2)

Guidance literature:

Multi-step reaction with 4 steps

1: 87 percent / AlCl₃ / CS₂ / 1 h

2: 85 percent / deuterium oxide; sodium hydroxide / dioxane / 24 h / 20 °C

3: 56.7 g / sodium borodeuteride / methanol / 1 h / 0 °C

4: 70.7 g / 1 h / 20 °C

With sodium hydroxide; aluminium trichloride; sodium borodeuteride; water-d2; In 1,4-dioxane; methanol; carbon disulfide;

DOI:10.1021/ol010108z

Reference yield:

<2H8>Acetophenone (19547-00-3) → (+/-)-1-phenylethyl bromide-d9 (68239-29-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 56.7 g / sodium borodeuteride / methanol / 1 h / 0 °C

2: 70.7 g / 1 h / 20 °C

With sodium borodeuteride; In methanol;

DOI:10.1021/ol010108z

upstream raw materials:

Acetyl bromide

1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethanol

acetophenone-d5

benzene-d6

Downstream raw materials:

(+/-)-α-methylbenzylamine-d9

(1S)-N,α-dimethylbenzylamine-d13

(1R)-N,α-dimethylbenzylamine-d13

(1S)-N-trifluoroacetyl-α-methylbenzylamine-d9