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Molecule
4-Methoxybenzenediazonium Tetrafluoroborate
CAS: 459-64-3 · C7H7BF4N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 459-64-3
- Molecular Formula
- C7H7BF4N2O
- Molecular Mass
- 221.95 g/mol
Identifiers
CAS Registry Number
459-64-3
SMILES
COc1ccc([N+]#N)cc1.F[B-](F)(F)F
InChI Key
BYGWNWAFXUPZHI-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N2O.BF4/c1-10-7-4-2-6(9-8)3-5-7;2-1(3,4)5/h2-5H,1H3;/q+1;-1
Names and Synonyms
- 4-Methoxybenzenediazonium Tetrafluoroborate Systematic Name
- Benzenediazonium, 4-methoxy-, tetrafluoroborate(1-) (1:1) Synonym
- Benzenediazonium, p-methoxy-, tetrafluoroborate(1-) Synonym
- Benzenediazonium, 4-methoxy-, tetrafluoroborate(1-) Synonym
- p-Methoxybenzenediazonium tetrafluoroborate Synonym
- p-Methoxybenzenediazonium fluoborate Synonym
- Borate(1-), tetrafluoro-, p-methoxybenzenediazonium Synonym
- Borate(1-), tetrafluoro-, 4-methoxybenzenediazonium Synonym
- p-Methoxybenzenediazonium tetrafluoroborate(1-) Synonym
- p-Methoxybenzenediazonium fluoroborate Synonym
- p-Anisyldiazonium tetrafluoroborate Synonym
- 4-Methoxybenzenediazonium tetrafluoroborate Synonym
- 4-Methoxyphenyldiazonium tetrafluoroborate Synonym
- p-Methoxyphenyldiazonium tetrafluoroborate Synonym
- Diazene, (4-methoxyphenyl)-, tetrafluoroborate(1-) (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.95 g/mol | CAS Common Chemistry |
| 222.05875612399998 g/mol | RDKit | |
| Canonical SMILES | N#[N+]C1=CC=C(OC)C=C1.[F-][B+3]([F-])([F-])[F-] | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N2O.BF4/c1-10-7-4-2-6(9-8)3-5-7;2-1(3,4)5/h2-5H,1H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=BYGWNWAFXUPZHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C | CAS Common Chemistry |
| Name | 4-Methoxybenzenediazonium tetrafluoroborate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.379999999999995 Ų | RDKit |
| 37.38 Ų | RDKit | |
| LogP | 3.4797800000000008 | RDKit |
| 3.4798 | RDKit | |
| Molar Refractivity | 47.924000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 221.948 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 221.95 g/mol. Edit any field — others recompute live.
