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(Methylamino)Acetonitrile
CAS: 5616-32-0 | C3H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5616-32-0
Molecular Formula:
C3H6N2
Molecular Mass:
70.10 g/mol
Names and Synonyms:
(Methylamino)Acetonitrile
Acetonitrile, 2-(methylamino)-
Glycinonitrile, N-methyl-
Acetonitrile, (methylamino)-
2-(Methylamino)acetonitrile
(Methylamino)acetonitrile
Sarcosinonitrile
N-(Methylamino)acetonitrile
Methyl(cyanomethyl)amine
NSC 99320
Identifiers:
SMILES:
CNCC#N
InChI:
InChI=1S/C3H6N2/c1-5-3-2-4/h5H,3H2,1H3
Key Properties
Boiling Point
95-100 °C @ Press: 0.2 Torr
CAS Common Chemistry
Density
0.92 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.10 g/mol | CAS Common Chemistry |
| 70.095 g/mol | RDKit | |
| 70.053098192 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9171 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 95-100 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N2/c1-5-3-2-4/h5H,3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVVRRUUMHFWFQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Methylamino)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | -0.2706200000000001 | RDKit |
| Molar Refractivity | 19.5397 | RDKit |
