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2-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Aniline
CAS: 191171-55-8 | C12H18BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
191171-55-8
Molecular Formula:
C12H18BNO2
Molecular Mass:
219.09 g/mol
Names and Synonyms:
2-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Aniline
Benzenamine, 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzenamine
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenylamine
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
2-(2-Aminophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Identifiers:
SMILES:
CC1(C)OB(c2ccccc2N)OC1(C)C
InChI:
InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14/h5-8H,14H2,1-4H3
Key Properties
Melting Point
67-68 °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 | 219.09 g/mol | CAS Common Chemistry |
| 219.09299999999996 g/mol | RDKit | |
| 219.14305921599998 g/mol | RDKit | |
| Canonical SMILES | O1B(OC(C)(C)C1(C)C)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14/h5-8H,14H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCJRWQDZPIIYLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C | CAS Common Chemistry |
| Name | 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| LogP | 1.5679999999999998 | RDKit |
| Molar Refractivity | 66.57040000000003 | RDKit |
