5-(tert-Butyl)-2-hydroxyisophthalaldehyde

Base Information

• Chemical Name: 5-(tert-Butyl)-2-hydroxyisophthalaldehyde
• CAS No.: 84501-28-0
• Molecular Formula: C12H14 O3
• Molecular Weight: 206.241
• Hs Code.: 2912499000
• European Community (EC) Number: 627-808-1
• DSSTox Substance ID: DTXSID90383990
• Nikkaji Number: J989.983I
• Wikidata: Q72502932
• Mol file: 84501-28-0.mol

Synonyms:84501-28-0;5-(tert-Butyl)-2-hydroxyisophthalaldehyde;4-tert-Butyl-2,6-diformylphenol;5-tert-butyl-2-hydroxybenzene-1,3-dicarbaldehyde;1,3-Benzenedicarboxaldehyde, 5-(1,1-dimethylethyl)-2-hydroxy-;YSZC065;SCHEMBL419690;2,6-diformyl-4-t-butylphenol;2,6-diformyl-4-tert-butylphenol;DTXSID90383990;MFCD01567135;AKOS004120632;CS-W015327;5-tert-butyl-2-hydroxyisophthalaldehyde;4-tert-Butyl-2,6-diformylphenol, 96%;AM20041237;Fmoc-L-2,3,4,5,6-Pentafluorophenylalanine;FT-0680018;D70108;11N-950;A840823;5-tert-butyl-2-hydroxy-benzene-1,3-dicarbaldehyde;J-516408

Chemical Property of 5-(tert-Butyl)-2-hydroxyisophthalaldehyde

Chemical Property:

• Vapor Pressure: 0.00484mmHg at 25°C
• Melting Point: 99-103 °C(lit.)
• Boiling Point: 267.8°C at 760 mmHg
• PKA: 6.61±0.23(Predicted)
• Flash Point: 130°C
• PSA: 54.37000
• Density: 1.159g/cm³
• LogP: 2.31470
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 224

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-tert-Butyl-2,6-diformylphenol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=C(C(=C1)C=O)O)C=O
• Uses: 1. Used as a key intermediate for the production of a BODIPY chemodosimetric sensor for cyanide ions. 2. Used as a key intermediate for a Pro-ligand in bimetallic catalysis.

Technology Process of 5-(tert-Butyl)-2-hydroxyisophthalaldehyde

There total 9 articles about 5-(tert-Butyl)-2-hydroxyisophthalaldehyde 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: 77.0%

4-tert-butyl-2,5-bis(hydroxymethyl)phenol (2203-14-7) → 2-hydroxy-5-t-butylisophthalaldehyde (84501-28-0)

Guidance literature:

With manganese(IV) oxide; In chloroform; for 8h; Heating;

DOI:10.1080/00397910008087188

Reference yield: 65.0%

para-tert-butylphenol (98-54-4) + hexamethylenetetramine (100-97-0) → 2-hydroxy-5-t-butylisophthalaldehyde (84501-28-0)

Guidance literature:

With trifluoroacetic acid; for 24h; Heating;

DOI:10.1055/s-1998-2110

Reference yield: 65.0%

para-tert-butylphenol (98-54-4) → 2-hydroxy-5-t-butylisophthalaldehyde (84501-28-0)

Guidance literature:

With hexan-1-amine; trifluoroacetic acid;

DOI:10.1039/c4dt03568b

upstream raw materials:

4-tert-butyl-2,5-bis(hydroxymethyl)phenol

Toluene-4-sulfonic acid 4-tert-butyl-2,6-diformyl-phenyl ester

para-tert-butylphenol

hexamethylenetetramine

Downstream raw materials:

2,6-bis((E)-((5-benzoyl-2-oxo-4-phenylpyrimidin-1(2H)-yl)imino)methyl)-4-(tert-butyl)phenol

2,6-diformyl-4-tert-butylphenol bis(2-imidazolin-2-ylhydrazone)

Refernces

• 1、 He, Guangjie,Meng, Qingtao,Zhao, Xiuwen,He, Cheng,Zhou, Peng,Duan, Chunying. "A new copper(II) selective fluorescence probe based on naphthalimide: Synthesis, mechanism and application in living cells". . p. 28 - 31. Retrieved 2016.
• 2、 Karthick,Karthikeyan,Korrapati, Purna Sai,Rahiman, A. Kalilur. "Antioxidant, DNA interaction, molecular docking and cytotoxicity studies of aminoethylpiperazine-containing macrocyclic binuclear copper(II) complexes". . . Retrieved 2017/07/25.