Catechol-d4

Base Information

• Chemical Name: Catechol-d4
• CAS No.: 103963-58-2
• Molecular Formula: C₆H₆O₂
• Molecular Weight: 114.081
• European Community (EC) Number: 808-425-0
• Nikkaji Number: J2.551.212J
• Mol file: 103963-58-2.mol

Synonyms:Catechol-d4;103963-58-2;3,4,5,6-Tetradeuteriobenzene-1,2-diol;Pyrocatechol-3,4,5,6-d4;(H)benzene-1,2-diol;SCHEMBL19038285;MFCD12964984;AKOS037645033;AS-56332;W10733;1,2-Dihydroxybenzene-d4, 96 atom % D, 95% (CP)

Chemical Property of Catechol-d4

Chemical Property:

• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 114.061886414
• Heavy Atom Count: 8
• Complexity: 62.9

Purity/Quality:

99% ^*data from raw suppliers

Catechol-d4 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)O)O
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])O)O)[2H])[2H]
• Uses: (Catechol-d4) Labeled Catechol , intended for use as an internal standard for the quantification of Catechol by GC- or LC-mass spectrometry.

Technology Process of Catechol-d4

There total 3 articles about Catechol-d4 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: 90.0%

benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) → 3,4,5,6-<2H4>-1,2-dihydroxybenzene (103963-58-2)

Guidance literature:

With sulfuric acid-d2; In water-d2; for 12h; Heating;

DOI:10.1002/oms.1210290908

Reference yield: 45.0%

Tetrabromocatechol (488-47-1) → 3,4,5,6-<2H4>-1,2-dihydroxybenzene (103963-58-2)

Guidance literature:

With deuteriated sodium hydroxide; aluminum nickel; for 1h; Heating;

Reference yield:

hydroquinone (123-31-9,8027-02-9) → 3,4,5,6-<2H4>-1,2-dihydroxybenzene (103963-58-2)

Guidance literature:

With Amberlyst 15; water-d2; at 90 ℃; for 24h;

DOI:10.1002/1099-1344(200007)43:8<817::AID-JLCR366>3.0.CO;2-E

upstream raw materials:

benzene-1,2-diol

Tetrabromocatechol

hydroquinone

Downstream raw materials:

d7-2-methoxyphenol

o-methoxyphenol-d4

2-(3,4-ditetrahydropyranoxy-α-hydroxybenzyl)-1,3-dithiane-d3

3,4-ditetrahydropyranoxybenzaldehyde-d3

Refernces

• 1、 Chen, Beining,Kirby, Gordon W.,Rao, Ghanakota V.,Cain, Ronald B.. "Stereochemistry of the enzymic lactonisation of cis,cis-muconic and 3-methyl-cis,cis-muconic acid". . p. 1153 - 1156. Retrieved 1996.
• 2、 Binkley, Roger W.,Dillow, Glen W.,Flechtner, Thomas W.,Winnik, Witold,Tevesz, Michael J. S.. "Fragmentation of Collisionally Activated Hydroxyphenoxide Anions in the Gas Phase". . p. 491 - 495. Retrieved 1994.
• 3、 -. "Deuterated dopamine as well as preparation method and application thereof". Paragraph 0025; 0033. . Retrieved 2021/03/13.