Back to Search
Molecule
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
- 289.18399999999997 g/mol
Identifiers
CAS Registry Number
568577-88-8
SMILES
CC1(C)OB(c2ccc(N3CCOCC3)cc2)OC1(C)C
InChI Key
UCPALIMHMYIZPZ-UHFFFAOYSA-N
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
Names and Synonyms
- 4-[4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Phenyl]Morpholine Synonym
- Morpholine, 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]- Synonym
- 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine Synonym
- N-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]morpholine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 289.18399999999997 g/mol | RDKit |
| 289.184924028 g/mol | RDKit | |
| 289.184 g/mol | RDKit | |
| 289.182 g/mol | chempirical lib | |
| 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 |
| 30.93 Ų | RDKit | |
| 30.7 Ų | chempirical lib | |
| LogP | 1.8223999999999996 | RDKit |
| 1.8224 | RDKit | |
| Molar Refractivity | 85.19000000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 289.18 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 289.18 g/mol. Edit any field — others recompute live.
