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Cas Database |
| Name |
Boric acid,tris(1,1-dimethylethyl) ester |
EINECS | N/A |
| CAS No. | 7397-43-5 | Density | 0.859 g/cm3 |
| PSA | 27.69000 | LogP | 3.41660 |
| Solubility | N/A | Melting Point |
18-19 °C(lit.)
|
| Formula | C12H27BO3 | Boiling Point | 175.3 °C at 760 mmHg |
| Molecular Weight | 230.156 | Flash Point | 29.4 °C |
| Transport Information | UN 1993 3 | Appearance | clear, colorless liquid |
| Safety | 16-33 | Risk Codes | 10 |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Boric acid(H3BO3), tri-tert-butyl ester (8CI);Boric acid (H3BO3),tris(1,1-dimethylethyl) ester (9CI);tert-Butyl borate (6CI,7CI);Borontri-tert-butoxide;NSC 151952;Tri-tert-butoxyborane;Tri-tert-butyl borate;Tris(tert-butyl) borate;Tris(tert-butyloxy)borane;tri-tert-butyl borate; |
Article Data | 21 |
Boric acid,tris(1,1-dimethylethyl) ester Synthetic route
| Conditions | Yield |
|---|---|
| With pyridine; chloroform; boron trichloride | |
| With pyridine; boron trichloride; pentane | |
| With sodium borate; acetic acid anschliessendes Erhitzen; | |
| With boric acid; benzene unter Abdestillieren des Wassers; | |
| With boric acid; benzene unter Abdestillieren des Wassers; |
| Conditions | Yield |
|---|---|
| With calcium hydride In neat (no solvent) byproducts: H2; react. under N2, slow addn. of the alcohol via syringe to B(OH)3 (ratio 3:1) and CaH2, cooling in a water bath, slow heating to 80-90°C for 24 h after abating the H2 gas evolution; distn. of the volatile products under reduced pressure (distn. pot temp. <= 120°C); | 60% |
| In not given azeotropic distn. (reflux); distn., elem. anal.; |
| Conditions | Yield |
|---|---|
| With benzene |
| Conditions | Yield |
|---|---|
| With sodium unter Abdestillieren des Aethanols; |
| Conditions | Yield |
|---|---|
| In pentane byproducts: H2; (Ar (N2) or vac.); dropwise addn. of excess of t-C4H9OH to Hf-complex in pentane with stirring (50 min, room temp.); concn., filtration, drying (vac.); elem. anal.; | A n/a B 85% |
| Conditions | Yield |
|---|---|
| In pentane byproducts: H2; (Ar (N2) or vac.); dropwise addn. of excess of t-C4H9OH to Zr-complex in pentane with stirring (50 min, room temp.); concn., sepn. by filtration, a) drying (vac.), b) distn. of filtrate (vac.); elem. anal.; | A 55% B 71% |
| Conditions | Yield |
|---|---|
| unter Entfernen des entstehenden Methanols; |
| Conditions | Yield |
|---|---|
| In neat (no solvent) byproducts: H2, S(CH3)2; react. in a round-bottom flask under N2, addn. of the alcohol to the borane complex at room temp. (stirred), refluxed (according to Brown, Krishnamurthy, J.Org.Chem. 1978, 43, 2731; with a slight modification); distn. from a small piece of K metal; |
- 79812-14-9
Bis(diethylamino)(trimethylstannyl)boran
- 75-65-0
tert-butyl alcohol
A
- 7397-43-5
tri-(tert-butyl)borate
B
- 867-97-0
tris(diethylamino)borane
C
- 1631-73-8
trimethylstannane
| Conditions | Yield |
|---|---|
| equimolar amt. of educt, t-BuOH dropped to B(NEt2)2Sn(CH3)3 at -30°C, stirred; | A n/a B 90% C 96% |
| Conditions | Yield |
|---|---|
| In neat (no solvent) molar ratio alcohol:borane=3:1;; | >90 |
Boric acid,tris(1,1-dimethylethyl) ester Specification
The Boric acid,tris(1,1-dimethylethyl) ester, with the CAS registry number 7397-43-5, has the systematic name of tri-tert-butyl borate. It is a kind of clear colourless liquid, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C12H27BO3.
The characteristics of Boric acid,tris(1,1-dimethylethyl) ester are as followings: (1)ACD/LogP: 5.14; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 27.69 Å2; (7)Index of Refraction: 1.408; (8)Molar Refractivity: 66.2 cm3; (9)Molar Volume: 267.7 cm3; (10)Polarizability: 26.24×10-24cm3; (11)Surface Tension: 23.6 dyne/cm; (12)Density: 0.859 g/cm3; (13)Flash Point: 29.4 °C; (14)Enthalpy of Vaporization: 39.47 kJ/mol; (15)Boiling Point: 175.3 °C at 760 mmHg; (16)Vapour Pressure: 1.55 mmHg at 25°C.
Uses of Boric acid,tris(1,1-dimethylethyl) ester: It can react with chloromethyl-benzene to produce phenylacetic acid tert-butyl ester. This reaction will need reagent KI, and the yield is about 56%.
It is a kind of flammable chemical. Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking, and take precautionary measures against static discharges.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(B(OC(C)(C)C)OC(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C12H27BO3/c1-10(2,3)14-13(15-11(4,5)6)16-12(7,8)9/h1-9H3
(3)InChIKey: ZMCWFMOZBTXGKI-UHFFFAOYAZ
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