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CAS No.: | 976-56-7 |
---|---|
Name: | Diethyl 3,5-di-tert-butyl-4-hydroxybenzyl phosphate |
Molecular Structure: | |
Formula: | C19H33O4P |
Molecular Weight: | 356.442 |
Synonyms: | Phosphonicacid, (3,5-di-tert-butyl-4-hydroxybenzyl)-, diethyl ester (7CI,8CI);Phosphonicacid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, diethyl ester(9CI);Diethyl (3,5-di-tert-butyl-4-hydroxybenzyl)phosphonate;Diethyl(3,5-di-tert-butyl-4-hydroxyphenyl)methanephosphonate;Irgamod 295;Irganox1222;NSC 635180; |
EINECS: | 213-551-9 |
Density: | 1.046 g/cm3 |
Melting Point: | 122 °C |
Boiling Point: | 417 °C at 760 mmHg |
Flash Point: | 206 °C |
Solubility: | 14mg/L at 20℃ |
Hazard Symbols: | Xi |
PSA: | 65.57000 |
LogP: | 5.75330 |
4-[(diethylamino)methyl]-2,6-bis(1,1-dimethylethyl)phenol
phosphonic acid diethyl ester
A
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate
B
diethylamine
Conditions | Yield |
---|---|
In toluene for 25h; Heating; | A 94% B n/a |
2,6-di-tert-butyl-4-methoxymethylene-phenol
triethyl phosphite
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate
Conditions | Yield |
---|---|
With aluminium trichloride In toluene at 110℃; for 10h; | 94% |
Conditions | Yield |
---|---|
With dimethyl amine; triethyl phosphite; paraformaldehyde | 90% |
3,5-di-tert-butyl-4-hydroxybenzyl acetate
triethyl phosphite
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate
Conditions | Yield |
---|---|
at 90 - 95℃; for 4h; | 80% |
phosphonic acid diethyl ester
N,N-dimethyl-(3,5-di-tert-butyl-4-hydroxybenzyl)amine
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate
Conditions | Yield |
---|---|
at 80 - 100℃; for 6h; | 77% |
3,5-Di-tert-butyl-4-hydroxybenzyltrimethylammonium iodide
triethyl phosphite
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate
Conditions | Yield |
---|---|
In xylene for 5h; Heating; | 74% |
N,N-dimethyl-(3,5-di-tert-butyl-4-hydroxybenzyl)amine
triethyl phosphite
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate
Conditions | Yield |
---|---|
at 170 - 190℃; for 5h; | 40% |
Conditions | Yield |
---|---|
With dimethyl amine; triethyl phosphite; Trimethylacetic acid; paraformaldehyde In Petroleum ether | |
With triethyl phosphite; paraformaldehyde In N,N-dimethyl-formamide | 23.0 g (65%) |
Conditions | Yield |
---|---|
With dimethyl amine; triethyl phosphite; paraformaldehyde In acetic acid |
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate
Conditions | Yield |
---|---|
With phosphorus pentachloride In toluene at 20℃; for 5h; Inert atmosphere; | 89% |
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The Diethyl 3,5-di-tert-butyl-4-hydroxybenzyl phosphate, with the CAS registry number 976-56-7, is also known as Antioxidant 1222. Its EINECS registry number is 213-551-9. This chemical's molecular formula is C19H33O4P and molecular weight is 356.44. Its IUPAC name is called 2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol.
Physical properties of Diethyl 3,5-di-tert-butyl-4-hydroxybenzyl phosphate: (1)ACD/LogP: 4.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.7; (4)ACD/LogD (pH 7.4): 4.7; (5)ACD/BCF (pH 5.5): 2207.63; (6)ACD/BCF (pH 7.4): 2207.58; (7)ACD/KOC (pH 5.5): 8613.49; (8)ACD/KOC (pH 7.4): 8613.3; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 54.57 Å2; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 98.72 cm3; (15)Molar Volume: 340.4 cm3; (16)Surface Tension: 34.6 dyne/cm; (17)Density: 1.046 g/cm3; (18)Melting Point: 122 °C; (19)Flash Point: 206 °C; (20)Enthalpy of Vaporization: 69.63 kJ/mol; (21)Boiling Point: 417 °C at 760 mmHg; (22)Vapour Pressure: 1.51E-07 mmHg at 25°C.
Preparation: this chemical can be prepared by phosphonic acid diethyl ester and 2,6-Di-tert-butyl-4-dimethylaminomethyl-phenol. The reaction time is 6 hours with reaction temperature of 80-100 ℃. The yield is about 77%.
Uses of Diethyl 3,5-di-tert-butyl-4-hydroxybenzyl phosphate: it can be used to produce 4-diethoxyphosphinoylmethylene-2,6-di-tert-butyl-2,5-cyclohexadienone. This reaction will need reagent K3Fe(CN)6 and solvent benzene, aq. KOH. The yield is about 75%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)OCC
(2)InChI: InChI=1S/C19H33O4P/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8/h11-12,20H,9-10,13H2,1-8H3
(3)InChIKey: GJDRKHHGPHLVNI-UHFFFAOYSA-N