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Molecule
Acetonitrile, 2-(Methylamino)-, Hydrochloride (1:1)
CAS: 25808-30-4 · C3H7ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25808-30-4
- Molecular Formula
- C3H7ClN2
- Molecular Mass
- 106.56 g/mol
Identifiers
CAS Registry Number
25808-30-4
SMILES
CNCC#N.Cl
InChI Key
DFKBQHBEROHUNF-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N2.ClH/c1-5-3-2-4;/h5H,3H2,1H3;1H
Names and Synonyms
- Acetonitrile, 2-(Methylamino)-, Hydrochloride (1:1) Synonym
- Acetonitrile, 2-(methylamino)-, hydrochloride (1:1) Synonym
- Acetonitrile, (methylamino)-, monohydrochloride Synonym
- N-Methylaminoacetonitrile hydrochloride Synonym
- (Methylamino)acetonitrile hydrochloride Synonym
- (Methylamino)acetonitrile monohydrochloride Synonym
- 2-(Methylamino)acetonitrile hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.56 g/mol | CAS Common Chemistry |
| 106.556 g/mol | RDKit | |
| 106.553 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N#CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N2.ClH/c1-5-3-2-4;/h5H,3H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DFKBQHBEROHUNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104 °C | CAS Common Chemistry |
| Name | Acetonitrile, 2-(methylamino)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.82 Ų | RDKit |
| LogP | 0.15117999999999998 | RDKit |
| 0.1512 | RDKit | |
| Molar Refractivity | 26.787699999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 106.02977590399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 106.56 g/mol. Edit any field — others recompute live.
