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Molecule
3-Aminophenylboronic Acid Hydrochloride
CAS: 85006-23-1 · C6H9BClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85006-23-1
- Molecular Formula
- C6H9BClNO2
- Molecular Mass
- 173.41 g/mol
Identifiers
CAS Registry Number
85006-23-1
SMILES
Cl.Nc1cccc(B(O)O)c1
InChI Key
QBMHZZHJIBUPOX-UHFFFAOYSA-N
InChI
InChI=1S/C6H8BNO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4,9-10H,8H2;1H
Names and Synonyms
- 3-Aminophenylboronic Acid Hydrochloride Systematic Name
- Boronic acid, B-(3-aminophenyl)-, hydrochloride (1:1) Synonym
- Boronic acid, (3-aminophenyl)-, hydrochloride Synonym
- (m-Aminophenyl)boronic acid hydrochloride Synonym
- 3-Aminophenylboronic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.41 g/mol | CAS Common Chemistry |
| 173.408 g/mol | RDKit | |
| 173.403 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OB(O)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8BNO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4,9-10H,8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QBMHZZHJIBUPOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Aminophenylboronic acid hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | -0.6296 | RDKit |
| Molar Refractivity | 47.92800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.04148660799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 173.41 g/mol. Edit any field — others recompute live.
