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4-[4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Phenyl]Morpholine
CAS: 568577-88-8 | C16H24BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
568577-88-8
Molecular Formula:
C16H24BNO3
Molecular Mass:
289.18 g/mol
Names and Synonyms:
4-[4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Phenyl]Morpholine
Morpholine, 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-
4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
N-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]morpholine
Identifiers:
SMILES:
CC1(C)OB(c2ccc(N3CCOCC3)cc2)OC1(C)C
InChI:
InChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18/h5-8H,9-12H2,1-4H3
Key Properties
Melting Point
98.6-99.0 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 |
|---|
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 | 289.18 g/mol | CAS Common Chemistry |
| 289.18399999999997 g/mol | RDKit | |
| 289.184924028 g/mol | RDKit | |
| Canonical SMILES | O1B(OC(C)(C)C1(C)C)C2=CC=C(C=C2)N3CCOCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18/h5-8H,9-12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCPALIMHMYIZPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.6-99.0 °C | CAS Common Chemistry |
| Name | 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.930000000000003 Ų | RDKit |
| LogP | 1.8223999999999996 | RDKit |
| Molar Refractivity | 85.19000000000005 | RDKit |
