Back to Search
Molecule
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
Identifiers
CAS Registry Number
58888-49-6
SMILES
CN(C)c1ccccc1.O=S(=O)(O)O
InChI Key
GVDIQFPDYZBNMO-UHFFFAOYSA-N
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)
Names and Synonyms
- Benzenamine, N,N-Dimethyl-, Sulfate (1:1) Systematic Name
- Benzenamine, N,N-dimethyl-, sulfate (1:1) Synonym
- Aniline, N,N-dimethyl-, sulfate Synonym
- N,N-Dimethylanilinium hydrogen sulfate Synonym
- N,N-Dimethylaniline sulfate (1:1) Synonym
- N,N-Dimethylanilinium bisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.26 g/mol | CAS Common Chemistry |
| 219.26199999999997 g/mol | RDKit | |
| 219.262 g/mol | RDKit | |
| 219.255 g/mol | chempirical lib | |
| 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 |
| 1.0998 | RDKit | |
| Molar Refractivity | 54.946400000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 219.056528896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 219.26 g/mol. Edit any field — others recompute live.
