5-tert-Butyl-2-hydroxybenzaldehyde

Base Information

• Chemical Name: 5-tert-Butyl-2-hydroxybenzaldehyde
• CAS No.: 2725-53-3
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 2912499000
• European Community (EC) Number: 813-842-6
• DSSTox Substance ID: DTXSID20363063
• Nikkaji Number: J292.212F
• Mol file: 2725-53-3.mol

Synonyms:2725-53-3;5-tert-Butyl-2-hydroxybenzaldehyde;5-tert-Butylsalicylaldehyde;5-(tert-butyl)-2-hydroxybenzaldehyde;5-tert-Butyl-2-hydroxy-benzaldehyde;5-t-Butyl-2-hydroxybenzaldehyde;MFCD01321335;Benzaldehyde, 5-(1,1-dimethylethyl)-2-hydroxy-;Benzaldehyde, 2-hydroxy, 5-(t-butyl);5-(tert-butyl)-2-hydroxybenzenecarbaldehyde;Benzaldehyde,5-(1,1-dimethylethyl)-2-hydroxy-;5-(tert-butyl)salicylaldehyde;SCHEMBL332380;DTXSID20363063;2-hydroxy-5-tert-butylbenzaldehyde;AMY13666;CAA72553;5-tert-Butyl-2- hydroxybenzaldehyde;GEO-02512;STK006382;AKOS000104230;5- tert -Butyl-2-hydroxy-benzaldehyde;CS-O-13931;CS-W017321;SY081235;5-tert-Butyl-2-hydroxybenzaldehyde, 98%;FT-0600835;EN300-299214;5-[(1,1-dimethyl)ethyl]-2-hydroxybenzaldehyde;11N-951;A818979

Chemical Property of 5-tert-Butyl-2-hydroxybenzaldehyde

Chemical Property:

• Vapor Pressure: 0.012mmHg at 25°C
• Melting Point: 100-103 °C
• Refractive Index: n20/D 1.539(lit.)
• Boiling Point: 252.054 °C at 760 mmHg
• PKA: 8.39±0.18(Predicted)
• Flash Point: 103.964 °C
• PSA: 37.30000
• Density: 1.072
• LogP: 2.50220
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 181

Purity/Quality:

99% ^*data from raw suppliers

5-tert-Butyl-2-hydroxybenzaldehyde ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=C(C=C1)O)C=O
• Uses: 5-tert-Butyl-2-hydroxybenzaldehyde is a general chemical reactant/reagent used in the synthesis of Vanadium (V) amino phenolato antitumor agents. As well, its used in the synthesis of dibutyltin complexes for their cytotoxic activity.

Technology Process of 5-tert-Butyl-2-hydroxybenzaldehyde

There total 10 articles about 5-tert-Butyl-2-hydroxybenzaldehyde 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: 98.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + para-tert-butylphenol (98-54-4) → 2-hydroxy-5-t-butylbenzaldehyde (2725-53-3)

Guidance literature:

With triethylamine; magnesium chloride; In acetonitrile; for 3h; Heating;

DOI:10.1016/S0022-328X(03)00455-8

Reference yield: 61.06%

para-tert-butylphenol (98-54-4) + hexamethylenetetramine (100-97-0) → 2-hydroxy-5-t-butylbenzaldehyde (2725-53-3)

Guidance literature:

With trifluoroacetic acid; at 80 ℃; for 24h; Inert atmosphere;

DOI:10.1016/j.saa.2018.06.094

Reference yield: 42.5%

chloroform (67-66-3,8013-54-5) + para-tert-butylphenol (98-54-4) → 2-hydroxy-5-t-butylbenzaldehyde (2725-53-3)

Guidance literature:

With sodium hydroxide; In water; for 8h; Inert atmosphere; Reflux;

DOI:10.1080/09168451.2016.1259550

upstream raw materials:

formaldehyd

para-tert-butylphenol

chloroform

hexamethylenetetramine

Downstream raw materials:

C₄₉H₆₀O₈

2-hydroxy-3-(morpholinomethyl)-5-nonylbenzaldehyde

N,N'-dimethyl-N,N'-hexamethylenedi(3-formyl-2-hydroxy-5-tert-butylbenzylamine)

5-tert-butyl-3-[(dihexylamino)methyl]-2-hydroxybenzaldehyde

Refernces

• 1、 Shao, Na,Zhang, Ying,Cheung, SinMan,Yang, RongHua,Chan, WingHong,Mo, Tain,Li, KeAn,Liu, Feng. "Copper ion-selective fluorescent sensor based on the inner filter effect using a spiropyran derivative". . p. 7294 - 7303. Retrieved 2005.
• 2、 Jin, Xilang,Gao, Jingkai,Xie, Pu,Yu, Mengchen,Wang, Ting,Zhou, Hongwei,Ma, Aijie,Wang, Qian,Leng, Xin,Zhang, Xianghan. "Dual-functional probe based on rhodamine for sequential Cu2+ and ATP detection in vivo". . p. 657 - 664. Retrieved 2018.
• 3、 Chessari, Gianni,Hardcastle, Ian R.,Ahn, Jong Sook,Anil, Burcu,Anscombe, Elizabeth,Bawn, Ruth H.,Bevan, Luke D.,Blackburn, Timothy J.,Buck, Ildiko,Cano, Celine,Carbain, Benoit,Castro, Juan,Cons, Ben,Cully, Sarah J.,Endicott, Jane A.,Fazal, Lynsey,Golding, Bernard T.,Griffin, Roger J.,Haggerty, Karen,Harnor, Suzannah J.,Hearn, Keisha,Hobson, Stephen,Holvey, Rhian S.,Howard, Steven,Jennings, Claire E.,Johnson, Christopher N.,Lunec, John,Miller, Duncan C.,Newell, David R.,Noble, Martin E. M.,Reeks, Judith,Revill, Charlotte H.,Riedinger, Christiane,St. Denis, Jeffrey D.,Tamanini, Emiliano,Thomas, Huw,Thompson, Neil T.,Vinkovi?, Mladen,Wedge, Stephen R.,Williams, Pamela A.,Wilsher, Nicola E.,Zhang, Bian,Zhao, Yan. "Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction". supporting information. p. 4071 - 4088. Retrieved 2021/05/04.
• 4、 -. "Development of a Cofilin Inhibitor for the Treatment of Hemorrhagic Brain Injury-Induced Neuroinflammation". Paragraph 0035; 0074; 0075. . Retrieved 2020/12/08.