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Name	(S)-2-Methyl-CBS-oxazaborolidine	EINECS	-0
CAS No.	112022-81-8	Density	1.12 g/cm³
PSA	12.47000	LogP	3.48070
Solubility	Hydrolyzes in water.	Melting Point	115-117 °C
Formula	C₁₈H₂₀BNO	Boiling Point	377.544 °C at 760 mmHg
Molecular Weight	277.174	Flash Point	182.133 °C
Transport Information	UN 1294 3/PG 2	Appearance	white or cream white solid
Safety	26	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
Synonyms	1H,3H-Pyrrolo[1,2-c][1,3,2]oxazaborole,tetrahydro-1-methyl-3,3-diphenyl-, (S)-;(S)-3,3-Diphenyl-1-methylpyrrolidino[1,2-c]-1,3,2-oxazaborole;(S)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole;(3aS)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole;	Article Data	18

(S)-2-Methyl-CBS-oxazaborolidine Synthetic route

: 151293-60-6
methylbis(diisopropylamino)borane

: 22348-32-9
(R)-α,α-diphenylprolinol

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

Conditions

Conditions	Yield
In tetrahydrofuran; toluene reflux for 30 min; solvents are removed;	89%

: 22348-32-9, 63401-04-7, 112022-88-5, 112068-01-6
(S)-diphenylprolinol

: methylboronic acid

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

Conditions

Conditions	Yield
In toluene byproducts: H2O; refluxing of pyrrolidine deriv. and methylboronic acid in toluene for 3 h; evapn. of solvent in vac.;	86%
With 4 A molecular sieve In toluene byproducts: H2O; react. of pyrrolidine deriv. and methylboronic acid in toluene at 23°C in presence of molecular sieves within 1,5 h; evapn. of solvent in vac.;	86%

: 13061-96-6
dihydroxy-methyl-borane

: 22348-32-9
(R)-α,α-diphenylprolinol

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

Conditions

Conditions	Yield
In n-heptane at 40℃; Solvent; Temperature; Inert atmosphere; Reflux; Large scale;	83%

: 22348-32-9, 63401-04-7, 112022-88-5, 112068-01-6
(S)-diphenylprolinol

: 13061-96-6
dihydroxy-methyl-borane

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

Conditions

Conditions	Yield
In toluene for 3h; Heating;
With 4 A molecular sieve In toluene for 15h; Heating;
In toluene for 14h; Cyclization; Heating;

: 22348-32-9, 63401-04-7, 112022-88-5, 112068-01-6
(S)-diphenylprolinol

: 823-96-1
Trimethylboroxine

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

Conditions

Conditions	Yield
In toluene at 20℃; for 0.6h;
In toluene
In toluene at 20 - 155℃;

: C22H30BNO2

: 86595-28-0
methyldi-n-butoxyborane

A: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

B: 71-36-3
butan-1-ol

Conditions

Conditions	Yield
In toluene for 4h; Heating / reflux;

: 149915-80-0
6-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

: 895534-20-0
(R)-6-phenylsulfanyl-1,2,3,4-tetrahydro-naphthalen-1-ol

Conditions

Conditions	Yield
Stage #1: 6-phenylsulfanyl-3,4-dihydro-2H-naphthalen-1-one; (S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole With borane N,N-diethylaniline complex In toluene at 30 - 32℃; for 3h; Stage #2: With hydrogenchloride; methanol; water In toluene for 0.666667h;	98%

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

: 302912-29-4
2,2,2-trifluoro-1-(1,1'-biphenyl-2-yl)ethanone

: 945978-45-0
1-([1,1'-biphenyl]-2-yl)-2,2,2-trifluoroethan-1-ol

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran; toluene	96%
With hydrogenchloride In tetrahydrofuran; toluene	96%

: 13292-87-0
dimethyl sulfide borane

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

: (3aS)-1-methyl-3, 3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole borane complex

Conditions

Conditions	Yield
In toluene vac. transferring of toluene onto (S)-2-methyl-CBS-oxazaborolidine; addn. of BH3*SMe2 by syringe at -78°C; stirring at room temp. for 2 hand then at -10°C for 5 h; vac. transferring of pentane; pptn., filtration, washing with pentane; removal of volatiles in vac., drying overnight;	91%

BH3.S(CH3)2: BH3.S(CH3)2

: (S)-oxazaborolidine

: 60-29-7
diethyl ether

: 25564-22-1
2-pentyl-2-cyclopenten-1-one

: 112022-81-8
(S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

A: (+)-(1R)-2-pentyl-1-cyclopenten-1-ol

B: 202530-97-0
(R)-2-pentyl-2-cyclopentenol

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran; methanol; toluene	A n/a B 89%

...Expand

(S)-2-Methyl-CBS-oxazaborolidine Specification

The (S)-2-Methyl-CBS-oxazaborolidine, with the CAS registry number 112022-81-8, is also known as (S)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole. It belongs to the product categories of API intermediates; Asymmetric Synthesis; B (Classes of Boron Compounds); B-Bromocatecholborane, etc.; Synthetic Organic Chemistry; Asymmetric Synthesis; Chiral Catalysts, Ligands, and Reagents; Reduction; Organic or inorganic borate. This chemical's molecular formula is C₁₈H₂₀BNO and molecular weight is 277.17. What's more, its systematic name is (3aS)-1-Methyl-3,3-diphenyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaborole. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides and air.

Physical properties of (S)-2-Methyl-CBS-oxazaborolidine are: (1)#H bond acceptors: 2; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 12.47 Å²; (5)Index of Refraction: 1.599; (6)Molar Refractivity: 84.241 cm³; (7)Molar Volume: 246.584 cm³; (8)Polarizability: 33.396×10^-24cm³; (9)Surface Tension: 43.68 dyne/cm; (10)Density: 1.124 g/cm³; (11)Flash Point: 182.133 °C; (12)Enthalpy of Vaporization: 62.533 kJ/mol; (13)Boiling Point: 377.544 °C at 760 mmHg; (14)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O2B(N1CCC[C@H]1C2(c3ccccc3)c4ccccc4)C
(2)Std. InChI: InChI=1S/C18H20BNO/c1-19-20-14-8-13-17(20)18(21-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17H,8,13-14H2,1H3/t17-/m0/s1
(3)Std. InChIKey: VMKAFJQFKBASMU-KRWDZBQOSA-N

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