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Molecule
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 Mass
- 128.00 g/mol
Identifiers
CAS Registry Number
3724-43-4
SMILES
CN(C)C=[Cl+].[Cl-]
InChI Key
QQVDYSUDFZZPSU-UHFFFAOYSA-M
InChI
InChI=1S/C3H7ClN.ClH/c1-5(2)3-4;/h3H,1-2H3;1H/q+1;/p-1
Names and Synonyms
- Vilsmeier Reagent Common Name
- Methanaminium, N-(chloromethylene)-N-methyl-, chloride (1:1) Synonym
- Ammonium, (chloromethylene)dimethyl-, chloride Synonym
- Methanaminium, N-(chloromethylene)-N-methyl-, chloride Synonym
- (Chloromethylene)dimethylammonium chloride Synonym
- Chlorodimethylformiminium chloride Synonym
- Dimethyl(chloromethylene)ammonium chloride Synonym
- Dimethylchloroformiminium chloride Synonym
- Chloro(dimethylamino)methylium chloride Synonym
- Arnold's reagent Synonym
- N,N-Dimethylchloroformiminium chloride Synonym
- Reagents, Arnold's Synonym
- N-(Chloromethylene)-N-methylmethanaminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.00 g/mol | CAS Common Chemistry |
| 128.002 g/mol | RDKit | |
| 127.996 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vilsmeier_reagent | CAS Common Chemistry |
| Canonical SMILES | [Cl-].ClC=[N+](C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7ClN.ClH/c1-5(2)3-4;/h3H,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QQVDYSUDFZZPSU-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 135.5-138.0 °C | CAS Common Chemistry |
| Name | (Chloromethylene)dimethylammonium chloride | CAS Common Chemistry |
| Vilsmeier reagent | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | -3.1389999999999985 | RDKit |
| -3.139 | RDKit | |
| Molar Refractivity | 19.750999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 126.99555458399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 128.00 g/mol. Edit any field — others recompute live.
