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Molecule
Benzenediazonium, 3-Chloro-4-(Dimethylamino)-, Hexafluorophosphate(1-) (1:1)
CAS: 68400-43-1 · C8H9ClF6N3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68400-43-1
- Molecular Formula
- C8H9ClF6N3P
- Molecular Mass
- 327.60 g/mol
Identifiers
CAS Registry Number
68400-43-1
SMILES
CN(C)c1ccc([N+]#N)cc1Cl.F[P-](F)(F)(F)(F)F
InChI Key
HJLAYYLOWPGISJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClN3.F6P/c1-12(2)8-4-3-6(11-10)5-7(8)9;1-7(2,3,4,5)6/h3-5H,1-2H3;/q+1;-1
Names and Synonyms
- Benzenediazonium, 3-Chloro-4-(Dimethylamino)-, Hexafluorophosphate(1-) (1:1) Systematic Name
- Benzenediazonium, 3-chloro-4-(dimethylamino)-, hexafluorophosphate(1-) (1:1) Synonym
- Benzenediazonium, 3-chloro-4-(dimethylamino)-, hexafluorophosphate(1-) Synonym
- Phosphate(1-), hexafluoro-, 3-chloro-4-(dimethylamino)benzenediazonium Synonym
- 3-Chloro-4-(dimethylamino)benzenediazonium hexafluorophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.60 g/mol | CAS Common Chemistry |
| 327.59599999999995 g/mol | RDKit | |
| 327.596 g/mol | RDKit | |
| 327.593 g/mol | chempirical lib | |
| Canonical SMILES | N#[N+]C1=CC=C(C(Cl)=C1)N(C)C.[F-][P+5]([F-])([F-])([F-])([F-])[F-] | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClN3.F6P/c1-12(2)8-4-3-6(11-10)5-7(8)9;1-7(2,3,4,5)6/h3-5H,1-2H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=HJLAYYLOWPGISJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenediazonium, 3-chloro-4-(dimethylamino)-, hexafluorophosphate(1-) (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 31.39 Ų | RDKit |
| 31.84 Ų | chempirical lib | |
| LogP | 6.272980000000003 | RDKit |
| 6.273 | RDKit | |
| Molar Refractivity | 64.09100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 327.012680918 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 327.60 g/mol. Edit any field — others recompute live.
