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Benzenamine, N,N-Dimethyl-, Sulfate (1:1)
CAS: 58888-49-6 | C8H13NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58888-49-6
Molecular Formula:
C8H13NO4S
Molecular Mass:
219.26 g/mol
Names and Synonyms:
Benzenamine, N,N-Dimethyl-, Sulfate (1:1)
Benzenamine, N,N-dimethyl-, sulfate (1:1)
Aniline, N,N-dimethyl-, sulfate
N,N-Dimethylanilinium hydrogen sulfate
N,N-Dimethylaniline sulfate (1:1)
N,N-Dimethylanilinium bisulfate
Identifiers:
SMILES:
CN(C)c1ccccc1.O=S(=O)(O)O
InChI:
InChI=1S/C8H11N.H2O4S/c1-9(2)8-6-4-3-5-7-8;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4)
Key Properties
Melting Point
88-89 °C
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 | 219.26 g/mol | CAS Common Chemistry |
| 219.26199999999997 g/mol | RDKit | |
| 219.056528896 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.C=1C=CC(=CC1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N.H2O4S/c1-9(2)8-6-4-3-5-7-8;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=GVDIQFPDYZBNMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | Benzenamine, N,N-dimethyl-, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.84 Ų | RDKit |
| LogP | 1.0997999999999999 | RDKit |
| Molar Refractivity | 54.946400000000025 | RDKit |
