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Phenol, 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-, 1-Acetate
CAS: 480424-70-2 | C14H19BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
480424-70-2
Molecular Formula:
C14H19BO4
Molecular Mass:
262.11 g/mol
Names and Synonyms:
Phenol, 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-, 1-Acetate
Phenol, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1-acetate
Phenol, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, acetate
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
4-(4,4,5,5-Tetramethyl-1,3-dioxaboran-2-yl)phenyl acetate
Identifiers:
SMILES:
CC(=O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChI:
InChI=1S/C14H19BO4/c1-10(16)17-12-8-6-11(7-9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
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 | 262.11 g/mol | CAS Common Chemistry |
| 262.114 g/mol | RDKit | |
| 262.137639488 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)B2OC(C)(C)C(O2)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19BO4/c1-10(16)17-12-8-6-11(7-9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KHBAJCWEQNVCSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 1.9110999999999998 | RDKit |
| Molar Refractivity | 73.46700000000004 | RDKit |
