3,5-Dideuteriophenol

Base Information

• Chemical Name: 3,5-Dideuteriophenol
• CAS No.: 64045-87-0
• Molecular Formula: C6H3D2OH
• Molecular Weight: 96.13
• European Community (EC) Number: 685-269-8
• DSSTox Substance ID: DTXSID60583884
• Nikkaji Number: J504.301H
• Wikidata: Q82475494
• Mol file: 64045-87-0.mol

Synonyms:3,5-dideuteriophenol;64045-87-0;Phenol-3,5-d2;4-ter-octylphenol-D2;Phen-3,5-d2-ol;(3,5-?H?)phenol;DTXSID60583884;(3,5-~2~H_2_)Phenol;Phenol-3,5-d2, 97 atom % D;D99082;A935673

Chemical Property of 3,5-Dideuteriophenol

Chemical Property:

• Melting Point: 40-42oC(lit.)
• Boiling Point: 182oC(lit.)
• Flash Point: 79oC
• PSA: 20.23000
• Density: 1.094 g/mL at 25oC
• LogP: 1.39220
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 96.054418303
• Heavy Atom Count: 7
• Complexity: 46.1

Purity/Quality:

98%min ^*data from raw suppliers

Phenol-3,5-d2 ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)O
• Isomeric SMILES: [2H]C1=CC(=CC(=C1)O)[2H]
• Uses: Phenol-3,5-d2 (CAS# 64045-87-0) is a useful isotopically labeled research compound.

Technology Process of 3,5-Dideuteriophenol

There total 4 articles about 3,5-Dideuteriophenol 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:

aniline-d5 (4165-61-1) → <3,5-D2>phenol (64045-87-0)

Guidance literature:

With hydrogenchloride; sodium nitrite;

Reference yield:

nitrobenzene-d5 (4165-60-0) → <3,5-D2>phenol (64045-87-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 41 g / Zn, HCl

2: 29 g / HCl, NaNO₂

With hydrogenchloride; zinc; sodium nitrite;

Reference yield:

benzene-d6 (1076-43-3) → <3,5-D2>phenol (64045-87-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 62 g / nitrating acid

2: 41 g / Zn, HCl

3: 29 g / HCl, NaNO₂

With hydrogenchloride; nitrating acid; zinc; sodium nitrite;

upstream raw materials:

aniline-d5

nitrobenzene-d5

benzene-d6

Downstream raw materials:

4-bromo-2,6-di-tert-butyl-<3,5-D₂>phenol

(2,6-di-tert-butyl-4-lithio-<3,5-D₂>phenoxy)trimethylsilane

(4-bromo-2,6-di-tert-butyl<3,5-D₂>phenoxy)trimethylsilane

(3,5-di-tert-butyl-4-hydroxy-<2,6-D₂>phenyl)(3,5-di-tert-butyl-4-oxo-<2,6-D₂>cyclohexa-2,5-dienylidene)methane