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Molecule
Acetonitrile, 2-Amino-, Hydrochloride (1:1)
CAS: 6011-14-9 · C2H5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6011-14-9
- Molecular Formula
- C2H5ClN2
- Molecular Mass
- 92.53 g/mol
Identifiers
CAS Registry Number
6011-14-9
SMILES
Cl.N#CCN
InChI Key
XFKYKTBPRBZDFG-UHFFFAOYSA-N
InChI
InChI=1S/C2H4N2.ClH/c3-1-2-4;/h1,3H2;1H
Names and Synonyms
- Acetonitrile, 2-Amino-, Hydrochloride (1:1) Synonym
- Acetonitrile, 2-amino-, hydrochloride (1:1) Synonym
- Glycinonitrile, monohydrochloride Synonym
- Acetonitrile, amino-, monohydrochloride Synonym
- Aminoacetonitrile hydrochloride Synonym
- Aminoacetonitrile monohydrochloride Synonym
- Glycinonitrile hydrochloride Synonym
- 2-Aminoacetonitrile hydrochloride Synonym
- α-Aminoacetonitrile hydrochloride Synonym
- Cyanomethanamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.53 g/mol | CAS Common Chemistry |
| 92.52900000000001 g/mol | RDKit | |
| 92.529 g/mol | RDKit | |
| 92.526 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N#CCN | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N2.ClH/c3-1-2-4;/h1,3H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XFKYKTBPRBZDFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-166 °C (decomp) | CAS Common Chemistry |
| Name | Acetonitrile, 2-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | -0.10951999999999995 | RDKit |
| -0.1095 | RDKit | |
| Molar Refractivity | 21.915399999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 92.01412583999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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0 ppm
| 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.
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MW = 92.53 g/mol. Edit any field — others recompute live.
