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3-Nitrophenylboronic Acid
CAS: 13331-27-6 | C6H6BNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13331-27-6
Molecular Formula:
C6H6BNO4
Molecular Mass:
166.93 g/mol
Names and Synonyms:
3-Nitrophenylboronic Acid
Boronic acid, B-(3-nitrophenyl)-
Benzeneboronic acid, m-nitro-
Boronic acid, (3-nitrophenyl)-
B-(3-Nitrophenyl)boronic acid
m-Nitrobenzeneboronic acid
3-Nitrobenzeneboronic acid
m-Nitrophenylboronic acid
3-Nitrophenylboronic acid
NSC 401539
NSC 59739
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(B(O)O)c1
InChI:
InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
Key Properties
Melting Point
282-286 °C
CAS Common Chemistry
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 | 166.93 g/mol | CAS Common Chemistry |
| 166.929 g/mol | RDKit | |
| 167.038988072 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=ZNRGSYUVFVNSAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 282-286 °C | CAS Common Chemistry |
| Name | 3-Nitrophenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.60000000000001 Ų | RDKit |
| LogP | -0.7254 | RDKit |
| Molar Refractivity | 42.92200000000002 | RDKit |
