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865-48-5

Basic Information
CAS No.: 865-48-5
Name: Sodium tert-butoxide
Article Data: 21
Molecular Structure:
Molecular Structure of 865-48-5 (Sodium tert-butoxide)
Formula: C4H9NaO
Molecular Weight: 96.1046
Synonyms: 2-Propanol,2-methyl-, sodium salt (9CI);Sodium tert-butoxide (6CI);tert-Butyl alcohol,sodium salt (8CI);2-Methyl-2-propanol sodium salt;Sodium tert-butanolate;Sodium tert-butylate;tert-Butanol sodium salt;tert-Butoxysodium;Sodium tert-butoxide;
EINECS: 212-741-9
Density: 1,104 g/cm3
Melting Point: 180 °C
Boiling Point: 84.6 °C at 760 mmHg
Flash Point: 11.7 °C
Solubility: reacts with water
Appearance: white to light tan crystalline powder
Hazard Symbols: FlammableF, CorrosiveC, IrritantXi
Risk Codes: 11-14-34-37-35-36/37/38
Safety: 26-36/37/39-43-45-7/8-8-16-36
Transport Information: UN 3206 4.2/PG 2
PSA: 23.06000
LogP: 1.21540
Synthetic route
75-65-0

tert-butyl alcohol

865-48-5

sodium t-butanolate

Conditions
ConditionsYield
With sodium amide In water; toluene at 105℃; for 2h; Temperature; Solvent;99%
With sodium; sodium hydride In 5,5-dimethyl-1,3-cyclohexadiene at 97 - 132℃; for 12.7h; Temperature; Inert atmosphere;99.8%
With sodium amide at 85℃; for 10h;76.3%
872-50-4

1-methyl-pyrrolidin-2-one

75-65-0

tert-butyl alcohol

865-48-5

sodium t-butanolate

2,5-di-tert-butyl-7-trifluoromethyl-phenanthridinium; trifluoro-methanesulfonate

865-48-5

sodium t-butanolate

6-tert-butoxy-2,5-di-tert-butyl-7-trifluoromethyl-5,6-dihydro-phenanthridine

Conditions
ConditionsYield
In tetrahydrofuran-d8 at -78℃;100%
121314-35-0

Ce(OCMe3)(NO3)3(THF)2

865-48-5

sodium t-butanolate

A

7631-99-4

sodium nitrate

B

122423-58-9

Ce(OCMe3)4(THF)2

Conditions
ConditionsYield
In tetrahydrofuran exclusion of air and water, stirred for 20 h, 3 equiv. of NaOCMe3; centrifuged, removal of solvent;A 100%
B 80-95
1268526-51-7

[CuCl(ClIPr)]

865-48-5

sodium t-butanolate

1268526-52-8

C31H43Cl2CuN2O

Conditions
ConditionsYield
In tetrahydrofuran at 20℃; Inert atmosphere;100%
136805-54-4

pyridin-2-ylboronic acid dimethyl ester

865-48-5

sodium t-butanolate

sodium trihydroxy(2-pyridyl)borate

Conditions
ConditionsYield
at 35℃; for 0.0166667h; Sonication;100%
16774-21-3

ammonium cerium (IV) nitrate

865-48-5

sodium t-butanolate

A

7631-99-4

sodium nitrate

B

121314-35-0

Ce(OCMe3)(NO3)3(THF)2

C

75-65-0

tert-butyl alcohol

Conditions
ConditionsYield
In tetrahydrofuran byproducts: NH3; exclusion of air and water, stirred for 2 h; filtered (NaNO3), removal of solvent from filtrate, extn. (toluene), removal of solvent; elem. anal.;A 99%
B 56%
C n/a
660451-32-1

6-bromo-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-3-carbonitrile

865-48-5

sodium t-butanolate

1262394-32-0

6-tert-butoxy-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-3-carbonitrile

Conditions
ConditionsYield
With palladium diacetate; 2,2'-bis(diphenylphosphino)biphenyl In tert-butyl alcohol at 70℃; for 15h; Inert atmosphere;99%

C35H49N3O2PPdS(1+)*C32H12BF24(1-)

865-48-5

sodium t-butanolate

3Na(1+)*3C28H41N2P*3Pd(2+)*3C7H7NO2S(2-)*3C4H10O*3C32H12BF24(1-)

Conditions
ConditionsYield
at 23℃; for 1h; Inert atmosphere; Schlenk technique; Glovebox;99%

C40H51N3O2PPdS(1+)*C32H12BF24(1-)

865-48-5

sodium t-butanolate

3Na(1+)*3C28H41N2P*3Pd(2+)*3C12H9NO2S(2-)*3C4H10O*3C32H12BF24(1-)

Conditions
ConditionsYield
at 23℃; for 1h; Inert atmosphere; Schlenk technique; Glovebox;99%
Raw Materials
75-65-0
872-50-4
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    Chemical Name: sodium tert-butoxide Other Name: sodiumt-butoxide Molecular formula :C4H9NaO Molecular weight :96.1 CAS : 865-48-5 EINECS:212-741-9 Specifications: Appearance: White solid powder Assay : 99.0%min Melting point:18

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Specification

The Sodium tert-butoxide, with the CAS registry number 865-48-5,is also known as  Sodium 2-methylpropan-2-olate; NatB. It belongs to the product categories of Organic BasesMicro/Nanoelectronics;Solution Deposition Precursors;metal alkoxide.Its EINECS number is 212-741-9. This chemical's molecular formula is C4H9NaO and molecular weight is 96.10. What's more,Its systematic name is Sodium 2-methylpropan-2-olate.It is a white to light tan crystalline powder which is  used as a strong base widely used in the reactions of condensation, rearrangement and ring-opening in chemical industry, medicine, pesticide and other organic synthesis.

Physical properties about Sodium tert-butoxide are:
(1)ACD/LogP:  0.509; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  0.51; (4)ACD/LogD (pH 7.4):  0.51; (5)ACD/BCF (pH 5.5):  1.44; (6)ACD/BCF (pH 7.4):  1.44; (7)ACD/KOC (pH 5.5):  45.09; (8)ACD/KOC (pH 7.4):  45.09; (9)#H bond acceptors:  1; (10)#H bond donors:  1; (11)#Freely Rotating Bonds:  1; (12)Flash Point:  11.7 °C; (13)Enthalpy of Vaporization:  37.89 kJ/mol; (14)Boiling Point:  84.6 °C at 760 mmHg; (15)Vapour Pressure:  46 mmHg at 25°C;

You can still convert the following datas into molecular structure:
(1)SMILES:[Na+].[O-]C(C)(C)C;
(2)Std. InChI:InChI=1S/C4H9O.Na/c1-4(2,3)5;/h1-3H3;/q-1;+1;
(3)Std. InChIKey:MFRIHAYPQRLWNB-UHFFFAOYSA-N.

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