2,4,6-Trideuterio-3,5-dimethylphenol

Base Information

• Chemical Name: 2,4,6-Trideuterio-3,5-dimethylphenol
• CAS No.: 124285-98-9
• Molecular Formula: C8H7 D3 O
• Molecular Weight: 125.18
• European Community (EC) Number: 685-237-3
• DSSTox Substance ID: DTXSID90575893
• Wikidata: Q82465336
• Mol file: 124285-98-9.mol

Synonyms:124285-98-9;2,4,6-trideuterio-3,5-dimethylphenol;3,5-Dimethyl(~2~H_3_)phenol;DTXSID90575893;3,5-Dimethylphenol-2,4,6-d3, 98 atom % D

Chemical Property of 2,4,6-Trideuterio-3,5-dimethylphenol

Chemical Property:

• Melting Point: 65-66 °C(lit.)
• Boiling Point: 222 °C(lit.)
• PSA: 20.23000
• LogP: 2.00900
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 125.091995176
• Heavy Atom Count: 9
• Complexity: 80.6

Purity/Quality:

98% atom D ^*data from raw suppliers

3,5-DIMETHYLPHENOL-2,4,6-D3 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 24/25-34
• Safety Statements: 26-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)O)C
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1C)[2H])O)[2H])C

Technology Process of 2,4,6-Trideuterio-3,5-dimethylphenol

There total 1 articles about 2,4,6-Trideuterio-3,5-dimethylphenol 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: 100.0%

3,5-Dimethylphenol (108-68-9,50356-23-5) → 3,5-dimethylphen-2,4,6-d3-ol (124285-98-9)

Guidance literature:

With perchloric acid; d⁽⁴⁾-methanol; at 75 ℃; for 144h; Inert atmosphere;

DOI:10.1021/acs.joc.0c01604

Reference yield:

3,5-dimethylphen-2,4,6-d3-ol (124285-98-9) + methyl iodide (74-88-4) → 1-methoxy-3,5-dimethylbenzene-2,4,6-d3 (1009736-60-0)

Guidance literature:

With potassium carbonate; In acetone; at 75 ℃; for 33h;

DOI:10.1021/ja073052y

upstream raw materials:

3,5-Dimethylphenol

Downstream raw materials:

1-methoxy-3,5-dimethylbenzene-2,4,6-d3

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