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Molecule
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
Identifiers
CAS Registry Number
456-27-9
SMILES
F[B-](F)(F)F.N#[N+]c1ccc([N+](=O)[O-])cc1
InChI Key
AFULQCYCQAHYIP-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Nitrobenzenediazonium Tetrafluoroborate Systematic Name
- Benzenediazonium, 4-nitro-, tetrafluoroborate(1-) (1:1) Synonym
- Benzenediazonium, p-nitro-, tetrafluoroborate(1-) Synonym
- p-Nitrobenzenediazonium fluoborate Synonym
- Benzenediazonium, 4-nitro-, tetrafluoroborate(1-) Synonym
- Benzenediazonium, p-nitro, tetrafluoroborate Synonym
- Borate(1-), tetrafluoro-, p-nitrobenzenediazonium Synonym
- Borate(1-), tetrafluoro-, 4-nitrobenzenediazonium Synonym
- p-Nitrobenzenediazonium fluoroborate Synonym
- p-Nitrobenzenediazonium tetrafluoroborate(1-) Synonym
- p-Nitrophenyldiazonium tetrafluoroborate Synonym
- 4-Nitrobenzenediazonium fluoborate Synonym
- 4-Nitrobenzenediazonium tetrafluoroborate Synonym
- p-Nitrophenyl diazonium fluoroborate Synonym
- 4-Nitrobenzenediazonium fluoroborate Synonym
- 4-Nitrophenyldiazonium tetrafluoroborate Synonym
- p-Nitrobenzenediazonium tetrafluoroborate Synonym
- 4-Nitrobenzenediazonium tetrafluoroborate(1-) Synonym
- NSC 63909 Synonym
- 4-Nitrophenyldiazonium tetrafluoroborate(1-) Synonym
- p-Nitroaphenyldiazodium tetrafluoroborate Synonym
- 4-Nitrobenzenediazonium tetrafluoroboride Synonym
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 | |
| 236.921 g/mol | RDKit | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.66 g/cm3 @ 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 |
| 71.29 Ų | RDKit | |
| LogP | 3.379380000000001 | RDKit |
| 3.3794 | RDKit | |
| Molar Refractivity | 48.02640000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 236.919 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 236.92 g/mol; density = 1.660 g/mL. Edit any field — others recompute live.
