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Vilsmeier Reagent
CAS: 3724-43-4 | C3H7Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3724-43-4
Molecular Formula:
C3H7Cl2N
Molecular Weight:
128.002 g/mol
Names and Synonyms:
Vilsmeier Reagent
N-(Chloromethylene)-N-methylmethanaminium chloride
Reagents, Arnold's
N,N-Dimethylchloroformiminium chloride
Arnold's reagent
Chloro(dimethylamino)methylium chloride
Dimethylchloroformiminium chloride
Dimethyl(chloromethylene)ammonium chloride
Chlorodimethylformiminium chloride
(Chloromethylene)dimethylammonium chloride
Methanaminium, N-(chloromethylene)-N-methyl-, chloride
Ammonium, (chloromethylene)dimethyl-, chloride
Methanaminium, N-(chloromethylene)-N-methyl-, chloride (1:1)
Identifiers:
SMILES:
CN(C)C=[Cl+].[Cl-]
InChI:
InChI=1S/C3H7ClN.ClH/c1-5(2)3-4;/h3H,1-2H3;1H/q+1;/p-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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.99555458399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -3.1389999999999985 | RDKit |
| molecular_mass | 128.00 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Vilsmeier_reagent None | Legacy Database |
| cas-canonical-smile | [Cl-].ClC=[N+](C)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7ClN.ClH/c1-5(2)3-4;/h3H,1-2H3;1H/q+1;/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=QQVDYSUDFZZPSU-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 135.5-138.0 °C None | Legacy Database |
| cas-name | (Chloromethylene)dimethylammonium chloride None | Legacy Database |
| wikipedia-name | Vilsmeier reagent None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.750999999999998 | RDKit |
