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Cas Database |
| Name |
Triisopropyl borate |
EINECS | 226-529-9 |
| CAS No. | 5419-55-6 | Density | 0.814 g/cm3 |
| PSA | 27.69000 | LogP | 2.24630 |
| Solubility | decomposes in water | Melting Point |
-59 °C |
| Formula | C9H21BO3 | Boiling Point | 140 °C at 760 mmHg |
| Molecular Weight | 188.075 | Flash Point | 10 °C |
| Transport Information | UN 2616 3/PG 2 | Appearance | clear colourless liquid |
| Safety | 7-16-23-24/25-33-9 | Risk Codes | 11 |
| Molecular Structure |
|
Hazard Symbols |
 F, Xi
|
| Synonyms |
Boricacid (H3BO3), triisopropyl ester (8CI);Isopropyl borate (6CI,7CI);Boric acidtriisopropyl ester;Boron isopropoxide;Boron triisopropoxide;Borontriisopropylester;NSC 9779;Triisopropoxyborane;Triisopropoxyboron;Triisopropyl orthoborate;Trisisopropoxyborane; |
Article Data | 43 |
Triisopropyl borate Synthetic route
| Conditions | Yield |
|---|---|
| In pentane byproducts: H2; (Ar (N2) or vac.); dropwise addn. of excess of i-PrOH to Zr-complex in pentane with stirring (60 min, room temp.); concn., sepn. by filtration, a) pptn. drying (vac.), b) distn. of filtrate gives B compd.; elem. anal.; | A 75% B 90% |
| Conditions | Yield |
|---|---|
| With calcium hydride In cyclohexane byproducts: H2; react. under N2, slow addn. of the alcohol to the trialkoxyboroxine and CaH2 in cyclohexane, cooling in a water bath, rapid gas evolution, stirring for 1 h at room temp., heating to 80-90°C overnight; distn. of the product under reduced pressure; | 88% |
| Conditions | Yield |
|---|---|
| In pentane byproducts: H2; (Ar (N2) or vac.); dropwise addn. of excess of i-PrOH to Hf-complex in pentane with stirring (60 min, room temp.); concn., filtration, drying (vac.); elem. anal.; | A n/a B 88% |
| 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 12 h after abating the H2 gas evolution; distn. of the volatile products under reduced pressure (distn. pot temp. <= 120°C); | 87% |
| With calcium hydride at 90℃; Inert atmosphere; Schlenk technique; | 66% |
| In benzene for 18h; Heating; | 48% |
| Conditions | Yield |
|---|---|
| With acetone In tetrahydrofuran addn. of acetone via microsyringe to U complex soln.; standing at room temp., 1h; reducing volume; addn. of pentane; cooling to -78°C; pptn.; rapid filtration, drying (vac.); evapn. of mother liquor, extn. in pentane: B compd.; | A n/a B 81% |
- 80493-41-0
1-[Amino(diisopropylamino)boryl]-2-[bis(diisopropylamino)boryl]-2-isopropenyl-1-isopropylhydrazin
- 67-63-0
isopropyl alcohol
- 5419-55-6
Triisopropyl borate
| Conditions | Yield |
|---|---|
| byproducts: i-Pr2NH, i-PrNHNC(CH3)2, NH3; acidimetric determined, chromd.; | 70% |
- 80493-42-1
2,3,4-Tris(2,6-dimethylpiperidino)-1,3,4,6,7,8,9,9a-octahydro-6,9a-dimethyl-2H-pyrido[1,2-e][1,3,5,2,4]triazadiborin
- 67-63-0
isopropyl alcohol
- 5419-55-6
Triisopropyl borate
| Conditions | Yield |
|---|---|
| byproducts: NH3; 8 h; further byproduct; chromd.; | 70% |
| byproducts: 2,6-dimethylpiperidine, 1-amino-2,6-dimethylpiperidine, 2,3,4,5-tetrahydro-2,6-dimethylpiperidine; 8 h; further byproduct; chromd.; | 70% |
| Conditions | Yield |
|---|---|
| With boric acid; benzene unter Entfernen des entstehenden Wassers; | |
| With boron trioxide at 130℃; | |
| With boron trioxide; toluene |
Triisopropyl borate Consensus Reports
Triisopropyl borate Standards and Recommendations
Triisopropyl borate Specification
The IUPAC name of Isopropyl borate is tripropan-2-yl borate. With the CAS registry number 5419-55-6, it is also named as 4-01-00-01488 (Beilstein Handbook Reference); AI3-61082; BRN 1701469; Boric acid, triisopropyl ester; Triisopropoxy borane; Boric acid, tris(1-methylethyl) ester. The product's categories are B (classes of boron compounds), boric acid esters and boric acid triesters.
The Isopropyl borate is clear colourless liquid which is sensitive to moisture. It can be used to make other chemicals. And it is also used as a solvent and the diffusion source of semiconductor boron. Borates, such as Isopropyl borate, behave similarly to esters in that they react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters/borates with alkali metals and hydrides.
This chemical is highly flammable. So it must be kept away from sources of ignition. In addition, people should not breathe vapour and avoid contact with skin and eyes. Take precautionary measures against static discharges. Keep container tightly closed and keep container in a well-ventilated place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.09; (4)ACD/LogD (pH 7.4): 4.09; (5)ACD/BCF (pH 5.5): 751.54; (6)ACD/BCF (pH 7.4): 751.54; (7)ACD/KOC (pH 5.5): 3982.98; (8)ACD/KOC (pH 7.4): 3982.98; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.392; (13)Molar Refractivity: 52.28 cm3; (14)Molar Volume: 219.2 cm3; (15)Polarizability: 20.72×10-24 cm3; (16)Surface Tension: 22.6 dyne/cm; (17)Enthalpy of Vaporization: 36.17 kJ/mol; (18)Vapour Pressure: 7.8 mmHg at 25°C; (19)Rotatable Bond Count: 6; (20)Exact Mass: 188.158375; (21)MonoIsotopic Mass: 188.158375; (22)Topological Polar Surface Area: 27.7; (23)Heavy Atom Count: 13.
People can use the following data to convert to the molecule structure. SMILES: O(B(OC(C)C)OC(C)C)C(C)C; InChI: InChI=1/C9H21BO3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3; InChIKey: NHDIQVFFNDKAQU-UHFFFAOYAX. Isopropyl borate has many suppliers, such as Chemik Co., Ltd., Jiangsu Wisdom Pharmaceutical Co., Ltd. and Nanjing Wisdompharm Chemical Co., Ltd..
The following is the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 100mg/kg (100mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00382, | |
| mouse | LD50 | oral | 2500mg/kg (2500mg/kg) | "Boron, Metallo-Boron Compounds and Boranes," Adams, R.M., ed., New York, John Wiley & Sons, Inc., 1964Vol. -, Pg. 693, 1964. |
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