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Methanamine, N,N-Dimethyl-, Compd. With Sulfur Trioxide (1:1)
CAS: 3162-58-1 | C3H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3162-58-1
Molecular Formula:
C3H9NO3S
Molecular Weight:
139.176 g/mol
Names and Synonyms:
Methanamine, N,N-Dimethyl-, Compd. With Sulfur Trioxide (1:1)
NSC 9838
Sulfur trioxide-trimethylamine
Trimethylamine compound with sulfur trioxide
Sulfur trioxide-trimethylamine complex
Trimethylamine sulfur trioxide
Sulfur trioxide, compd. with N,N-dimethylmethanamine (1:1)
Sulfur trioxide, compd. with trimethylamine (1:1)
Trimethylamine, compd. with sulfur trioxide (1:1)
Methanamine, N,N-dimethyl-, compd. with sulfur trioxide (1:1)
Identifiers:
SMILES:
CN(C)C.O=S(=O)=O
InChI:
InChI=1S/C3H9N.O3S/c2*1-4(2)3/h1-3H3;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.030314148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.45 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.8263 | RDKit |
| molecular_mass | 139.18 g/mol | Legacy Database |
| cas-canonical-smile | O=S(=O)=O.N(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H9N.O3S/c2*1-4(2)3/h1-3H3; None | Legacy Database |
| cas-inchi-key | InChIKey=DXASQZJWWGZNSF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methanamine, N,N-dimethyl-, compd. with sulfur trioxide (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.30819999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.176 g/mol | RDKit |
