Back to Search
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
Names and Synonyms:
Benzenediazonium, 3-Chloro-4-(Dimethylamino)-, Hexafluorophosphate(1-) (1:1)
Benzenediazonium, 3-chloro-4-(dimethylamino)-, hexafluorophosphate(1-) (1:1)
Benzenediazonium, 3-chloro-4-(dimethylamino)-, hexafluorophosphate(1-)
Phosphate(1-), hexafluoro-, 3-chloro-4-(dimethylamino)benzenediazonium
3-Chloro-4-(dimethylamino)benzenediazonium hexafluorophosphate
Identifiers:
SMILES:
CN(C)c1ccc([N+]#N)cc1Cl.F[P-](F)(F)(F)(F)F
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
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 | 327.60 g/mol | CAS Common Chemistry |
| 327.59599999999995 g/mol | RDKit | |
| 327.012680918 g/mol | RDKit | |
| 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 |
| LogP | 6.272980000000003 | RDKit |
| Molar Refractivity | 64.09100000000001 | RDKit |
