Anisole-2,4,6-d3

Base Information

• Chemical Name: Anisole-2,4,6-d3
• CAS No.: 2567-25-1
• Molecular Formula: C7H5D3O
• Molecular Weight: 111.116
• European Community (EC) Number: 686-099-7
• DSSTox Substance ID: DTXSID40480549
• Nikkaji Number: J1.245.307H
• Wikidata: Q82315390
• Mol file: 2567-25-1.mol

Synonyms:Anisole-2,4,6-d3;2567-25-1;1,3,5-trideuterio-2-methoxybenzene;SCHEMBL1331922;DTXSID40480549;1, 3, 5-trideuterio-2-methoxybenzene;Anisole-2,4,6-d3, 98 atom % D;Benzene-1,3,5-d3,2-methoxy-(9ci);D98363

Chemical Property of Anisole-2,4,6-d3

Chemical Property:

• Melting Point: -37 °C (lit.)
• Boiling Point: 153.6 °C at 760 mmHg
• Flash Point: 44.5 °C
• PSA: 9.23000
• Density: 0.979 g/cm³
• LogP: 1.69520
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 111.076345112
• Heavy Atom Count: 8
• Complexity: 55.4

Purity/Quality:

99% ^*data from raw suppliers

Anisole-2,4,6-d3 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC=C1
• Isomeric SMILES: [2H]C1=CC(=C(C(=C1)[2H])OC)[2H]
• Uses: Anisole-2,4,6-d3 (CAS# 2567-25-1) is a useful isotopically labeled research compound.

Technology Process of Anisole-2,4,6-d3

There total 6 articles about Anisole-2,4,6-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: 80.0%

methoxybenzene (100-66-3) → 2,4,6-trideuterioanisole (2567-25-1)

Guidance literature:

With perchloric acid; d⁽⁴⁾-methanol; at 95 ℃; for 120h; Inert atmosphere;

DOI:10.1021/acs.joc.0c01604

Reference yield: 20.0%

methoxybenzene (100-66-3) → 2,4,6-trideuterioanisole (2567-25-1) + C7H2(2)H6O

Guidance literature:

(1,3-(2,6-(CD₃)2-4Me-C₆H₂)2-2-imidazolidinyl)Ru(D)2(D₂)2PCy₃; In benzene-d6; at 20 ℃; for 14h; Title compound not separated from byproducts;

DOI:10.1002/adsc.200303091

Reference yield:

m-Anisidine (536-90-3,918666-97-4) → 2,4,6-trideuterioanisole (2567-25-1)

Guidance literature:

With hydrogenchloride; ⁽²⁾H₂O; Na₂SnO₂; hydrogen chloride; sodium nitrite; Multistep reaction;

DOI:10.1021/ja00330a042

upstream raw materials:

methoxybenzene

<2,4,6-(2)H>-phenol

dimethyl sulfate

m-Anisidine

Downstream raw materials:

(4-D)-Anisol

Refernces

• 1、 Giunta, Daniela,H?lscher, Markus,Lehmann, Christian W.,Mynott, Richard,Wirtz, Cornelia,Leitner, Walter. "Room Temperature Activation of Aromatic C-H Bonds by Non-Classical Ruthenium Hydride Complexes Containing Carbene Ligands". . p. 1139 - 1145. Retrieved 2007/10/03.