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2-(3-Methoxyphenyl)-4,4,5,5-Tetramethyl-1,3,2-Dioxaborolane
CAS: 325142-84-5 | C13H19BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
325142-84-5
Molecular Formula:
C13H19BO3
Molecular Mass:
234.10 g/mol
Names and Synonyms:
2-(3-Methoxyphenyl)-4,4,5,5-Tetramethyl-1,3,2-Dioxaborolane
1,3,2-Dioxaborolane, 2-(3-methoxyphenyl)-4,4,5,5-tetramethyl-
2-(3-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
m-(Pinacolboryl)anisole
3-Methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene
(3-Methoxyphenyl)boronic acid pinacol ester
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)anisole
Identifiers:
SMILES:
COc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChI:
InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)10-7-6-8-11(9-10)15-5/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 | 234.10 g/mol | CAS Common Chemistry |
| 234.10399999999996 g/mol | RDKit | |
| 234.14272486800002 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=CC(=C1)B2OC(C)(C)C(O2)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)10-7-6-8-11(9-10)15-5/h6-9H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DMKREZLZDOSDQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 1.9943999999999997 | RDKit |
| Molar Refractivity | 68.71000000000005 | RDKit |
