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B-(2-Aminophenyl)Boronic Acid
CAS: 5570-18-3 | C6H8BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5570-18-3
Molecular Formula:
C6H8BNO2
Molecular Weight:
136.947 g/mol
Names and Synonyms:
B-(2-Aminophenyl)Boronic Acid
Boronic acid, B-(2-aminophenyl)-
Benzeneboronic acid, o-amino-
Boronic acid, (2-aminophenyl)-
B-(2-Aminophenyl)boronic acid
2-Aminobenzeneboronic acid
2-Aminophenylboronic acid
o-Aminophenylboronic acid
Identifiers:
SMILES:
Nc1ccccc1B(O)O
InChI:
InChI=1S/C6H8BNO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,8H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.947 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.064808896 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 66.48 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.0514000000000001 | RDKit |
| molecular_mass | 136.95 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)C=1C=CC=CC1N None | Legacy Database |
| cas-inchi | InChI=1S/C6H8BNO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DIRRKLFMHQUJCM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 175-176 °C None | Legacy Database |
| cas-name | B-(2-Aminophenyl)boronic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.68000000000001 | RDKit |
