Products Categories
CAS No.: | 40601-76-1 |
---|---|
Name: | Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate |
Article Data: | 34 |
Molecular Structure: | |
Formula: | C42H57N3O6 |
Molecular Weight: | 699.931 |
Synonyms: | 1,3,5-Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)-1,3,5-triazine-2,4,6-(1H,3H,5H)-trione;Thanox 1790;Irganox 1790;Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate; |
EINECS: | 254-996-9 |
Density: | 1.172 g/cm3 |
Melting Point: | 163-165 °C(lit.) |
Boiling Point: | 793.8 °C at 760 mmHg |
Flash Point: | 433.9 °C |
Solubility: | 20μg/L at 20℃ |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 126.69000 |
LogP: | 7.17630 |
2,6-di-methyl-4-tert-butyl-3-hydroxybenzyl chloride
sodium cyanurate
1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)isocyanurate
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 120℃; for 14h; Inert atmosphere; | 99.1% |
With tributylphosphine In N,N-dimethyl-formamide at 140℃; for 14h; Reagent/catalyst; Temperature; | 76% |
Stage #1: 2,6-di-methyl-4-tert-butyl-3-hydroxybenzyl chloride With copper(l) iodide; potassium hexamethylsilazane In acetonitrile for 0.5h; Inert atmosphere; Stage #2: sodium cyanurate In acetonitrile for 12h; Inert atmosphere; Reflux; | 64.6% |
3-(bromomethyl)-6-tert-butyl-2,4-dimethylphenol
sodium cyanurate
1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)isocyanurate
Conditions | Yield |
---|---|
Stage #1: 3-(bromomethyl)-6-tert-butyl-2,4-dimethylphenol With copper(l) iodide; potassium hexamethylsilazane In acetonitrile for 0.5h; Inert atmosphere; Stage #2: sodium cyanurate In acetonitrile for 6h; Reagent/catalyst; Inert atmosphere; Reflux; | 95.3% |
cyanuric acid
1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)isocyanurate
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In n-heptane at 120℃; for 9h; Solvent; Reagent/catalyst; Temperature; Green chemistry; | 92.07% |
cyanuric acid
2,6-di-methyl-4-tert-butyl-3-hydroxybenzyl chloride
1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)isocyanurate
Conditions | Yield |
---|---|
With triethylamine In N,N-dimethyl-formamide at 90 - 120℃; for 6.5h; | 85% |
2,4-dimethyl-6-tert-butylphenol
1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)isocyanurate
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: hydrogenchloride / water / 50 h / 38 °C 2: thionyl chloride; triethylamine / toluene / 0 °C 3: tributylphosphine / N,N-dimethyl-formamide / 14 h / 140 °C View Scheme |
What can I do for you?
Get Best Price
1.Introduciton of Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate
The Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate is an organic compound with the formula C42H57N3O6. The IUPAC name of this chemical is 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione. With the CAS registry number 40601-76-1, it is also named as 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris((4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethylphenyl)methyl)-. The product's categories are Organics; Polymer Additives; Polymer Science; Stabilizers.
2.Physical properties about Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate
(1)ACD/LogP: 8.03; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.03; (4)ACD/LogD (pH 7.4): 8.03; (5)ACD/BCF (pH 5.5): 747969.19; (6)ACD/BCF (pH 7.4): 747888.75; (7)ACD/KOC (pH 5.5): 557308.5; (8)ACD/KOC (pH 7.4): 557248.5; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 88.62 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 202.18 cm3; (15)Molar Volume: 597 cm3; (16)Polarizability: 80.15×10-24cm3; (17)Surface Tension: 51.1 dyne/cm; (18)Density: 1.172 g/cm3; (19)Flash Point: 433.9 °C; (20)Enthalpy of Vaporization: 119.47 kJ/mol; (21)Boiling Point: 793.8 °C at 760 mmHg; (22)Vapour Pressure: 3.55E-26 mmHg at 25°C.
3. Safety information of Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
4.Structure descriptors of Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate
(1)SMILES: O=C1N(C(=O)N(C(=O)N1Cc2c(c(O)c(cc2C)C(C)(C)C)C)Cc3c(cc(c(O)c3C)C(C)(C)C)C)Cc4c(cc(c(O)c4C)C(C)(C)C)C
(2)InChI: InChI=1/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3
(3)InChIKey: XYXJKPCGSGVSBO-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3
(5)Std. InChIKey: XYXJKPCGSGVSBO-UHFFFAOYSA-N