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(3-Aminophenyl)Boronic Acid Hemisulfate
CAS: 66472-86-4 | C6H10BNO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66472-86-4
Molecular Formula:
C6H10BNO6S
Molecular Mass:
235.03 g/mol
Names and Synonyms:
(3-Aminophenyl)Boronic Acid Hemisulfate
Boronic acid, B-(3-aminophenyl)-, sulfate (2:1)
Boronic acid, (3-aminophenyl)-, sulfate (2:1)
(m-Aminophenyl)boronic acid hemisulfate
(3-Aminophenyl)boronic acid hemisulfate
(3-Aminophenyl)boric acid hemisulfate
Bis[3-dihydroxyboranyl)benzenaminium] sulfate
(3-Aminophenyl)boronic acid sulfate (2:1)
Identifiers:
SMILES:
Nc1cccc(B(O)O)c1.O=S(=O)(O)O
InChI:
InChI=1S/C6H8BNO2.H2O4S/c8-6-3-1-2-5(4-6)7(9)10;1-5(2,3)4/h1-4,9-10H,8H2;(H2,1,2,3,4)
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 | 235.03 g/mol | CAS Common Chemistry |
| 235.026 g/mol | RDKit | |
| 235.03218844 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.OB(O)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8BNO2.H2O4S/c8-6-3-1-2-5(4-6)7(9)10;1-5(2,3)4/h1-4,9-10H,8H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=XMVGYYBQCXVVHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3-Aminophenyl)boronic acid hemisulfate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 141.08 Ų | RDKit |
| LogP | -1.7041999999999993 | RDKit |
| Molar Refractivity | 54.857400000000005 | RDKit |
