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5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Indole
CAS: 269410-24-4 | C14H18BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
269410-24-4
Molecular Formula:
C14H18BNO2
Molecular Mass:
243.11 g/mol
Names and Synonyms:
5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Indole
1H-Indole, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indole
2-(1H-Indol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
5-Indolylboronic acid pinacol ester
Identifiers:
SMILES:
CC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C
InChI:
InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h5-9,16H,1-4H3
Key Properties
Melting Point
91-92 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 243.11 g/mol | CAS Common Chemistry |
| 243.11499999999998 g/mol | RDKit | |
| 243.143059216 g/mol | RDKit | |
| Canonical SMILES | O1B(OC(C)(C)C1(C)C)C=2C=CC=3NC=CC3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h5-9,16H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FATPQDPUKVVCLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °C | CAS Common Chemistry |
| Name | 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.25 Ų | RDKit |
| LogP | 2.4671000000000003 | RDKit |
| Molar Refractivity | 74.01470000000005 | RDKit |
