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Boronic Acid, B-[3-(Aminomethyl)Phenyl]-, Hydrochloride (1:1)
CAS: 352525-94-1 | C7H11BClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
352525-94-1
Molecular Formula:
C7H11BClNO2
Molecular Mass:
187.44 g/mol
Names and Synonyms:
Boronic Acid, B-[3-(Aminomethyl)Phenyl]-, Hydrochloride (1:1)
Boronic acid, B-[3-(aminomethyl)phenyl]-, hydrochloride (1:1)
Boronic acid, [3-(aminomethyl)phenyl]-, hydrochloride
(3-Aminomethylphenyl)boronic acid hydrochloride
Identifiers:
SMILES:
Cl.NCc1cccc(B(O)O)c1
InChI:
InChI=1S/C7H10BNO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4,10-11H,5,9H2;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 |
|---|
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 | 187.44 g/mol | CAS Common Chemistry |
| 187.435 g/mol | RDKit | |
| 187.05713667199998 g/mol | RDKit | |
| Canonical SMILES | Cl.OB(O)C1=CC=CC(=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H10BNO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4,10-11H,5,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NPTBTFRGCBFYPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Boronic acid, B-[3-(aminomethyl)phenyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | -0.7531000000000003 | RDKit |
| Molar Refractivity | 51.40700000000002 | RDKit |
