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Molecule
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
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Basic Information
- CAS Registry Number
- 380430-65-9
- Molecular Formula
- C13H21BClNO2
- Molecular Mass
- 269.58 g/mol
Identifiers
CAS Registry Number
380430-65-9
SMILES
CC1(C)OB(c2cccc(CN)c2)OC1(C)C.Cl
InChI Key
BZZYJHQGJDCCCZ-UHFFFAOYSA-N
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
Names and Synonyms
- Benzenemethanamine, 3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-, Hydrochloride (1:1) Synonym
- Benzenemethanamine, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, hydrochloride (1:1) Synonym
- Benzenemethanamine, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, hydrochloride Synonym
- [[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amine hydrochloride Synonym
- [3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine hydrochloride Synonym
- [3-(Aminomethyl)phenyl]boronic acid pinacol ester hydrochloride Synonym
- [3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.58 g/mol | CAS Common Chemistry |
| 269.58099999999996 g/mol | RDKit | |
| 269.581 g/mol | RDKit | |
| 269.576 g/mol | chempirical lib | |
| 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 |
| 44.48 Ų | RDKit | |
| LogP | 1.8662999999999994 | RDKit |
| 1.8663 | RDKit | |
| Molar Refractivity | 77.29740000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 269.135386992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 269.58 g/mol. Edit any field — others recompute live.
