1,3,5-Trideuterio-2-deuteriooxybenzene

Base Information

• Chemical Name: 1,3,5-Trideuterio-2-deuteriooxybenzene
• CAS No.: 80441-87-8
• Molecular Formula: C6H2D3OD
• Molecular Weight: 98.14
• European Community (EC) Number: 693-544-9
• DSSTox Substance ID: DTXSID30584388
• Nikkaji Number: J1.245.302G
• Wikidata: Q82476042
• Mol file: 80441-87-8.mol

Synonyms:80441-87-8;1,3,5-Trideuterio-2-deuteriooxybenzene;DTXSID30584388;(O,2,4,6-~2~H_4_)Phenol;Phenol-2,4,6-d3,OD, 98 atom % D;D99075

Chemical Property of 1,3,5-Trideuterio-2-deuteriooxybenzene

Chemical Property:

• PSA: 20.23000
• Density: 1.116 g/mL at 25 °C
• LogP: 1.39220
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 98.066971794
• Heavy Atom Count: 7
• Complexity: 46.1

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: T
• Statements: 23/24/25-34-48/20/21/22-68
• Safety Statements: 24/25-26-28-36/37/39-45

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)O
• Isomeric SMILES: [2H]C1=CC(=C(C(=C1)[2H])O[2H])[2H]
• Uses: Phenol-2,4,6-d3,OD (CAS# 80441-87-8) is a useful isotopically labeled research compound.

Technology Process of 1,3,5-Trideuterio-2-deuteriooxybenzene

There total 8 articles about 1,3,5-Trideuterio-2-deuteriooxybenzene 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: 93.0%

phenol (108-95-2,27073-41-2) → 2,4,6-d3-phenol-OD (80441-87-8)

Guidance literature:

With hydrogen chloride; In water-d2; at 140 ℃; for 72h; Sealed tube;

Reference yield: 68.0%

phenol (108-95-2,27073-41-2) → phenol-d6 (13127-88-3,80441-87-8)

Guidance literature:

platinum(IV) oxide; In water-d2; at 250 ℃; for 12h; under 30002.4 Torr;

DOI:10.3987/COM-05-S(T)36

Reference yield:

benzene-d6 (1076-43-3) → <2-D>-phenol (23951-01-1) + phenol-d5 (4165-62-2) + phenol-d6 (13127-88-3,80441-87-8) + 2,3,4,5-tetradeuterio-phenol (64045-83-6) + C6H2(2)H4O (143134-41-2) + phenol (108-95-2,27073-41-2)

Guidance literature:

With triplet atomic oxygen O(³P); at 20.9 ℃; Mechanism; Product distribution; Rate constant; other temperatures, also in mixtures with benzene (molar ratios C₆H₆:C₆D₆, 0:1, 1:1 and 9:1);

upstream raw materials:

benzene-d6

phenol

bromobenzene-d5

phenol-d5

Downstream raw materials:

(((C₃H₇)2PCH₂CH₂P(C₃H₇)2)Rh)2(OC₆⁽²⁾H₅)(H)

pentadeuterophenylacetate

Refernces

• 1、 Murai, Masahito,Yamamoto, Masaki,Takai, Kazuhiko. "Mechanistic Insights into Rhenium-Catalyzed Regioselective C-Alkenylation of Phenols with Internal Alkynes". supporting information. p. 15189 - 15197. Retrieved 2019/11/16.
• 2、 -. "DEUTERATED CFTR POTENTIATOR". Paragraph 0111; 0112. . Retrieved 2019/01/06.