3-(Trideuteriomethyl)benzaldehyde

Base Information

• Chemical Name: 3-(Trideuteriomethyl)benzaldehyde
• CAS No.: 111870-53-2
• Molecular Formula: C₈H₈O
• Molecular Weight: 123.127
• European Community (EC) Number: 818-191-1
• Mol file: 111870-53-2.mol

Synonyms:111870-53-2;3-(Trideuteriomethyl)benzaldehyde;3-(2H3)methylbenzaldehyde;EN300-705663

Chemical Property of 3-(Trideuteriomethyl)benzaldehyde

Chemical Property:

• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 123.076345112
• Heavy Atom Count: 9
• Complexity: 98.7

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C=O
• Isomeric SMILES: [2H]C([2H])([2H])C1=CC(=CC=C1)C=O

Technology Process of 3-(Trideuteriomethyl)benzaldehyde

There total 4 articles about 3-(Trideuteriomethyl)benzaldehyde 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: 71.0%

iodomethane-d3 (865-50-9) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → m-(trideuteriomethyl)benzaldehyde (111870-53-2)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; at -78 - 20 ℃; for 2.5h; Inert atmosphere;

Reference yield:

3-bromotoluene-α,α,α-d3 (15169-02-5) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → m-(trideuteriomethyl)benzaldehyde (111870-53-2)

Guidance literature:

3-bromotoluene-α,α,α-d3; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 0.833333h; Inert atmosphere;

N,N-dimethyl-formamide; In tetrahydrofuran; hexane; at 20 ℃; for 2h;

Reference yield:

α,α,α-trideutero-meta-xylene (26204-19-3) → m-(trideuteriomethyl)benzaldehyde (111870-53-2)

Guidance literature:

With tripropylammonium fluorochromate (VI); perchloric acid; In water; acetic acid; at 30 ℃; for 3h; Rate constant; Mechanism;

DOI:10.1246/bcsj.59.3217

upstream raw materials:

m-bromobenzoic aldehyde

iodomethane-d3

α,α,α-trideutero-meta-xylene

3-bromotoluene-α,α,α-d3

Downstream raw materials:

(3-(methyl-d3)phenyl)methanol

1-(bromomethyl)-3-(methyl-d3)benzene