Back to Search
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 Weight:
106.556 g/mol
Names and Synonyms:
Acetonitrile, 2-(Methylamino)-, Hydrochloride (1:1)
Acetonitrile, 2-(methylamino)-, hydrochloride (1:1)
Acetonitrile, (methylamino)-, monohydrochloride
N-Methylaminoacetonitrile hydrochloride
(Methylamino)acetonitrile hydrochloride
(Methylamino)acetonitrile monohydrochloride
2-(Methylamino)acetonitrile hydrochloride
Identifiers:
SMILES:
CNCC#N.Cl
InChI:
InChI=1S/C3H6N2.ClH/c1-5-3-2-4;/h5H,3H2,1H3;1H
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 | 106.556 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.02977590399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 35.82 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.15117999999999998 | RDKit |
| molecular_mass | 106.56 g/mol | Legacy Database |
| cas-canonical-smile | Cl.N#CCNC None | Legacy Database |
| cas-inchi | InChI=1S/C3H6N2.ClH/c1-5-3-2-4;/h5H,3H2,1H3;1H None | Legacy Database |
| cas-inchi-key | InChIKey=DFKBQHBEROHUNF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 104 °C None | Legacy Database |
| cas-name | Acetonitrile, 2-(methylamino)-, hydrochloride (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.787699999999994 | RDKit |
