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4-Nitrobenzenediazonium Tetrafluoroborate
CAS: 456-27-9 | C6H4BF4N3O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
456-27-9
Molecular Formula:
C6H4BF4N3O2
Molecular Mass:
236.92 g/mol
Names and Synonyms:
4-Nitrobenzenediazonium Tetrafluoroborate
Benzenediazonium, 4-nitro-, tetrafluoroborate(1-) (1:1)
Benzenediazonium, p-nitro-, tetrafluoroborate(1-)
p-Nitrobenzenediazonium fluoborate
Benzenediazonium, 4-nitro-, tetrafluoroborate(1-)
Benzenediazonium, p-nitro, tetrafluoroborate
Borate(1-), tetrafluoro-, p-nitrobenzenediazonium
Borate(1-), tetrafluoro-, 4-nitrobenzenediazonium
p-Nitrobenzenediazonium fluoroborate
p-Nitrobenzenediazonium tetrafluoroborate(1-)
p-Nitrophenyldiazonium tetrafluoroborate
4-Nitrobenzenediazonium fluoborate
4-Nitrobenzenediazonium tetrafluoroborate
p-Nitrophenyl diazonium fluoroborate
4-Nitrobenzenediazonium fluoroborate
4-Nitrophenyldiazonium tetrafluoroborate
p-Nitrobenzenediazonium tetrafluoroborate
4-Nitrobenzenediazonium tetrafluoroborate(1-)
NSC 63909
4-Nitrophenyldiazonium tetrafluoroborate(1-)
p-Nitroaphenyldiazodium tetrafluoroborate
4-Nitrobenzenediazonium tetrafluoroboride
Identifiers:
SMILES:
F[B-](F)(F)F.N#[N+]c1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C6H4N3O2.BF4/c7-8-5-1-3-6(4-2-5)9(10)11;2-1(3,4)5/h1-4H;/q+1;-1
Key Properties
Melting Point
156 °C (decomp)
CAS Common Chemistry
Density
1.66 g/cm³
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 | 236.92 g/mol | CAS Common Chemistry |
| 236.92100000000005 g/mol | RDKit | |
| 237.03326964800002 g/mol | RDKit | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.66 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Canonical SMILES | N#[N+]C1=CC=C(C=C1)N(=O)=O.[F-][B+3]([F-])([F-])[F-] | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N3O2.BF4/c7-8-5-1-3-6(4-2-5)9(10)11;2-1(3,4)5/h1-4H;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=AFULQCYCQAHYIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C (decomp) | CAS Common Chemistry |
| Name | 4-Nitrobenzenediazonium tetrafluoroborate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.28999999999999 Ų | RDKit |
| LogP | 3.379380000000001 | RDKit |
| Molar Refractivity | 48.02640000000002 | RDKit |
