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Molecule
B-(4-Fluoro-3-Nitrophenyl)Boronic Acid
CAS: 352530-22-4 · C6H5BFNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 352530-22-4
- Molecular Formula
- C6H5BFNO4
- Molecular Mass
- 184.92 g/mol
Identifiers
CAS Registry Number
352530-22-4
SMILES
O=[N+]([O-])c1cc(B(O)O)ccc1F
InChI Key
JDPKQZFQCPEJNH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BFNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3,10-11H
Names and Synonyms
- B-(4-Fluoro-3-Nitrophenyl)Boronic Acid Synonym
- Boronic acid, B-(4-fluoro-3-nitrophenyl)- Synonym
- Boronic acid, (4-fluoro-3-nitrophenyl)- Synonym
- B-(4-Fluoro-3-nitrophenyl)boronic acid Synonym
- 4-Fluoro-3-nitrophenylboronic acid Synonym
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 | |
| 184.919 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 |
| 83.6 Ų | RDKit | |
| 78.76 Ų | chempirical lib | |
| LogP | -0.5863 | RDKit |
| Molar Refractivity | 42.88000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.917 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 184.92 g/mol. Edit any field — others recompute live.
