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Cas Database |
| Name |
Di-tert-butyl phosphite |
EINECS | 235-996-8 |
| CAS No. | 13086-84-5 | Density | 0.995 |
| PSA | 52.28000 | LogP | 2.83580 |
| Solubility | N/A | Melting Point |
>235 °C (decomp)(Solv: hexane (110-54-3)) |
| Formula | C8H19O3P | Boiling Point | 254.9oC at 760mmHg |
| Molecular Weight | 194.211 | Flash Point | 108oC |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-36/37/39-45 | Risk Codes | 34 |
| Molecular Structure |
|
Hazard Symbols | R34:Causes burns.; |
| Synonyms |
Phosphonicacid, di-tert-butyl ester (8CI);tert-Butyl phosphonate ((C4H9O)2PH(O))(6CI,7CI);Di-tert-butyl phosphonate;tert-Butylphosphite ((C4H9O)2P(OH)); |
Article Data | 20 |
Di-tert-butyl phosphite Synthetic route
- 86660-77-7
bis(N,N-diisopropylamino)phosphine
- 75-65-0
tert-butyl alcohol
A
- 13086-84-5
di-tert-butyl phosphite
B
- 2171-76-8
bis(trimethylsiloxy)phosphine
| Conditions | Yield |
|---|---|
| In benzene for 168h; Heating; Title compound not separated from byproducts; | A 97% B 3% |
- 15205-62-6
tri(tert-butyl)phosphite
- 79-10-7
acrylic acid
A
- 13086-84-5
di-tert-butyl phosphite
C
- 115-11-7
isobutene
| Conditions | Yield |
|---|---|
| In dichloromethane for 2h; Heating; | A 95% B n/a C n/a |
| Conditions | Yield |
|---|---|
| With calcium hydroxide at 130℃; under 760.051 Torr; Reflux; Inert atmosphere; | 91.5% |
- 865-48-5
sodium t-butanolate
- 13086-84-5
di-tert-butyl phosphite
| Conditions | Yield |
|---|---|
| With phosphorus trichloride In 2-methyltetrahydrofuran at 0 - 20℃; for 1h; Reagent/catalyst; Solvent; Schlenk technique; Inert atmosphere; | 85% |
- 75-65-0
tert-butyl alcohol
- 13086-84-5
di-tert-butyl phosphite
| Conditions | Yield |
|---|---|
| With triethylamine; Petroleum ether; phosphorus trichloride | |
| With pyridine; diethyl ether; phosphorus trichloride | |
| With triethylamine; phosphorus trichloride |
| Conditions | Yield |
|---|---|
| With triethylamine; Petroleum ether; phosphorus trichloride |
- 15205-62-6
tri(tert-butyl)phosphite
- 13086-84-5
di-tert-butyl phosphite
| Conditions | Yield |
|---|---|
| Heating; | |
| With sulfuric acid Heating; | |
| With diethyl phosphorylchloridite at 50℃; |
- 75-65-0
tert-butyl alcohol
A
- 13086-84-5
di-tert-butyl phosphite
B
- 16540-40-2
phosphonic acid mono-tert-butyl ester
| Conditions | Yield |
|---|---|
| With P4O6 for 1h; | |
| With P4O6 for 1h; Title compound not separated from byproducts; |
| Conditions | Yield |
|---|---|
| With P4O6; ammonia 1.) 1 h; Multistep reaction; |
- 96357-74-3
2,4,6-tris(2,6-di-tert-butyl-4-methylphenoxy)-1,3,5,2,4,6,trioxatriphosphorinane
- 75-65-0
tert-butyl alcohol
A
- 13086-84-5
di-tert-butyl phosphite
| Conditions | Yield |
|---|---|
| 1.) 300-350 deg C, 1E-6 to 1E-5 torr, 2.) -195 deg C to r.t.; Multistep reaction. Title compound not separated from byproducts; |
Di-tert-butyl phosphite Specification
The Phosphonic acid,bis(1,1-dimethylethyl) ester, with CAS registry number 13086-84-5, has the systematic name of di-tert-butyl hydrogen phosphite. Besides, it is also called Phosphorous acid di-tert-butyl ester. And the chemical formula of this chemical is C8H19O3P. What's more, its EINECS is 235-996-8.
Physical properties of Phosphonic acid,bis(1,1-dimethylethyl) ester are: (1)ACD/LogP: 4.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.05; (4)ACD/LogD (pH 7.4): 4.04; (5)ACD/BCF (pH 5.5): 702.71; (6)ACD/BCF (pH 7.4): 691.64; (7)ACD/KOC (pH 5.5): 3795.77; (8)ACD/KOC (pH 7.4): 3735.96; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 41.28 Å2; (13)Flash Point: 108 °C; (14)Enthalpy of Vaporization: 54.21 kJ/mol; (15)Boiling Point: 254.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00517 mmHg at 25°C.
Uses of the Phosphonic acid,bis(1,1-dimethylethyl) ester: It could react with isobutyraldehyde to obtain the (1-hydroxy-2-methyl-propyl)-phosphonic acid di-tert-butyl ester. This reaction needs the reagent of NaH, and the solvent of tetrahydrofuran. The yield is 82 %.
 ester.jpg)
You can still convert the following datas into molecular structure:
(1)SMILES: O(P(OC(C)(C)C)O)C(C)(C)C
(2)InChI: InChI=1/C8H19O3P/c1-7(2,3)10-12(9)11-8(4,5)6/h9H,1-6H3
(3)InChIKey: RRJHOMPUEYYASJ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H19O3P/c1-7(2,3)10-12(9)11-8(4,5)6/h9H,1-6H3
(5)Std. InChIKey: RRJHOMPUEYYASJ-UHFFFAOYSA-N
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