Grotan

Base Information

• Chemical Name: Grotan
• CAS No.: 4719-04-4
• Deprecated CAS: 63310-09-8,252849-78-8,252849-78-8
• Molecular Formula: C9H21N3O3
• Molecular Weight: 219.284
• Hs Code.: 2933699090
• European Community (EC) Number: 225-208-0
• NSC Number: 516387
• UN Number: 2810
• UNII: OU2JEB22IE
• DSSTox Substance ID: DTXSID7025394
• Nikkaji Number: J2.219E
• Wikidata: Q27285845
• ChEMBL ID: CHEMBL3561636
• Mol file: 4719-04-4.mol

Synonyms:1,3,5-tris(hydroxy-ethyl)s-hexahydrotriazine;Grotan BK;KM 200;KM-200

Chemical Property of Grotan

Chemical Property:

• Appearance/Colour: Viscous yellow liquid
• Vapor Pressure: 0Pa at 25℃
• Refractive Index: 1.445 - 1.450
• Boiling Point: 399.9 °C at 760 mmHg
• PKA: 14.16±0.10(Predicted)
• Flash Point: 220.1 °C
• PSA: 70.41000
• Density: 1.186 g/cm³
• LogP: -2.43090
• Storage Temp.: 2-8°C
• Water Solubility.: Soluble (>=1 g/100 mL at 24 ºC)
• XLogP3: -1.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 219.15829154
• Heavy Atom Count: 15
• Complexity: 130
• Transport DOT Label: Poison

Purity/Quality:

99.9% ^*data from raw suppliers

2,2',2''-(1,3,5-Triazinane-1,3,5-triyl)triethanol 75% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-43
• Safety Statements: 24-37

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Uses -> Biocides/Disinfectants
• Canonical SMILES: C1N(CN(CN1CCO)CCO)CCO
• Description: Grotan BK is a triazine derivative contained in cutting fluids. It is a formaldehyde releaser.
• Uses: Hexahydro-l,3,5-tris-(2-hydroxyethyl)triazin is used in organic synthesis; as a bactericide in cooling fluids and various cosmetic products; formaldehyde liberator.

Technology Process of Grotan

There total 6 articles about Grotan 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: 100.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + ethanolamine (141-43-5) → 1,3,5-tris(2-hydroxyethyl)-1,3,5-triazacyclohexane (4719-04-4)

Guidance literature:

In methanol; at 20 ℃; for 16h;

DOI:10.1002/hlca.200790186

Reference yield: 85.0%

5-(2-hydroxyethyl)hexahydro-1,3,5-dithiazine (88891-55-8) → 1,3,5-tris(2-hydroxyethyl)-1,3,5-triazacyclohexane (4719-04-4)

Guidance literature:

at 100 ℃; under 0.12 Torr;

DOI:10.3987/com-04-10151

Reference yield:

1,3,5-Trioxan (110-88-3) + ethanolamine (141-43-5) → 1,3,5-tris(2-hydroxyethyl)-1,3,5-triazacyclohexane (4719-04-4)

Guidance literature:

In methanol; at 20 ℃;

DOI:10.1007/s10593-014-1501-8

upstream raw materials:

1,3-oxazolidine

formaldehyd

ethanolamine

5-(2-hydroxyethyl)hexahydro-1,3,5-dithiazine

Downstream raw materials:

3,5-di(2-hydroxyethyl)-hexahydro-1,3,5-thiadiazine

hexamethylenetetramine

ethanolamine

5-(2-hydroxyethyl)hexahydro-1,3,5-dithiazine

Refernces

• 1、 Ishmiyarov,Rakhimova,Latypova,Abdullin,Voloshin,Dokichev. "New integrated-action oilfield reagent having properties of scaling inhibitor and hydrogen sulfide neutralizer". . p. 1174 - 1177. Retrieved 2015.
• 2、 Jasinski, Marcin,Mloston, Grzegorz,Mucha, Paulina,Linden, Anthony,Heimgartner, Heinz. "Synthesis of new bis-imidazole derivatives". . p. 1765 - 1780. Retrieved 2008/02/13.