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CAS No.: | 7397-43-5 |
---|---|
Name: | TRI-TERT-BUTYL BORATE |
Article Data: | 21 |
Molecular Structure: | |
Formula: | C12H27BO3 |
Molecular Weight: | 230.156 |
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; |
Density: | 0.859 g/cm3 |
Melting Point: | 18-19 °C(lit.) |
Boiling Point: | 175.3 °C at 760 mmHg |
Flash Point: | 29.4 °C |
Appearance: | clear, colorless liquid |
Risk Codes: | 10 |
Safety: | 16-33 |
Transport Information: | UN 1993 3 |
PSA: | 27.69000 |
LogP: | 3.41660 |
Conditions | Yield |
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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 |
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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 |
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With benzene |
Conditions | Yield |
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With sodium unter Abdestillieren des Aethanols; |
Conditions | Yield |
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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 |
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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 |
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unter Entfernen des entstehenden Methanols; |
Conditions | Yield |
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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; |
Bis(diethylamino)(trimethylstannyl)boran
tert-butyl alcohol
A
tri-(tert-butyl)borate
B
tris(diethylamino)borane
C
trimethylstannane
Conditions | Yield |
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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 |
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In neat (no solvent) molar ratio alcohol:borane=3:1;; | >90 |
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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