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Benzenemethanamine, 3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-, Hydrochloride (1:1)
CAS: 380430-65-9 | C13H21BClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
380430-65-9
Molecular Formula:
C13H21BClNO2
Molecular Mass:
269.58 g/mol
Names and Synonyms:
Benzenemethanamine, 3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-, Hydrochloride (1:1)
Benzenemethanamine, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, hydrochloride (1:1)
Benzenemethanamine, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, hydrochloride
[[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amine hydrochloride
[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine hydrochloride
[3-(Aminomethyl)phenyl]boronic acid pinacol ester hydrochloride
[3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine hydrochloride
Identifiers:
SMILES:
CC1(C)OB(c2cccc(CN)c2)OC1(C)C.Cl
InChI:
InChI=1S/C13H20BNO2.ClH/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15;/h5-8H,9,15H2,1-4H3;1H
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 |
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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 | 269.58 g/mol | CAS Common Chemistry |
| 269.58099999999996 g/mol | RDKit | |
| 269.135386992 g/mol | RDKit | |
| Canonical SMILES | Cl.O1B(OC(C)(C)C1(C)C)C2=CC=CC(=C2)CN | CAS Common Chemistry |
| InChI | InChI=1S/C13H20BNO2.ClH/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15;/h5-8H,9,15H2,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BZZYJHQGJDCCCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenemethanamine, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| LogP | 1.8662999999999994 | RDKit |
| Molar Refractivity | 77.29740000000004 | RDKit |
