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3,5-Dimethyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Isoxazole
CAS: 832114-00-8 | C11H18BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
832114-00-8
Molecular Formula:
C11H18BNO3
Molecular Mass:
223.08 g/mol
Names and Synonyms:
3,5-Dimethyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Isoxazole
Isoxazole, 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole
2-(3,5-Dimethylisoxazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3,5-Dimethylisoxazole-4-boronic acid pinacol ester
(3,5-Dimethylisoxazol-4-yl)boronic acid pinacol ester
3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
3,5-Dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
Identifiers:
SMILES:
Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1
InChI:
InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3
Key Properties
Melting Point
99-101 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.08 g/mol | CAS Common Chemistry |
| 223.08099999999996 g/mol | RDKit | |
| 223.137973836 g/mol | RDKit | |
| Canonical SMILES | N=1OC(=C(B2OC(C)(C)C(O2)(C)C)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CVLHETBAROWASE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-101 °C | CAS Common Chemistry |
| Name | 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.49000000000001 Ų | RDKit |
| LogP | 1.5906399999999998 | RDKit |
| Molar Refractivity | 61.69300000000005 | RDKit |
