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B-(4-Fluoro-3-Nitrophenyl)Boronic Acid
CAS: 352530-22-4 | C6H5BFNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
352530-22-4
Molecular Formula:
C6H5BFNO4
Molecular Mass:
184.92 g/mol
Names and Synonyms:
B-(4-Fluoro-3-Nitrophenyl)Boronic Acid
Boronic acid, B-(4-fluoro-3-nitrophenyl)-
Boronic acid, (4-fluoro-3-nitrophenyl)-
B-(4-Fluoro-3-nitrophenyl)boronic acid
4-Fluoro-3-nitrophenylboronic acid
Identifiers:
SMILES:
O=[N+]([O-])c1cc(B(O)O)ccc1F
InChI:
InChI=1S/C6H5BFNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3,10-11H
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 | 184.92 g/mol | CAS Common Chemistry |
| 184.91899999999998 g/mol | RDKit | |
| 185.02956626 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1F)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BFNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=JDPKQZFQCPEJNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(4-Fluoro-3-nitrophenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | -0.5863 | RDKit |
| Molar Refractivity | 42.88000000000001 | RDKit |
