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Benzeneacetonitrile, Α-Amino-, Hydrochloride (1:1)
CAS: 53641-60-4 | C8H9ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53641-60-4
Molecular Formula:
C8H9ClN2
Molecular Mass:
168.63 g/mol
Names and Synonyms:
Benzeneacetonitrile, Α-Amino-, Hydrochloride (1:1)
Benzeneacetonitrile, α-amino-, hydrochloride (1:1)
Benzeneacetonitrile, α-amino-, monohydrochloride
Glycinonitrile, 2-phenyl-, monohydrochloride
1-Phenylglycinonitrile hydrochloride
α-Aminophenylacetonitrile hydrochloride
2-Amino-2-phenylacetonitrile hydrochloride
[(Cyano)(phenyl)methyl]amine hydrochloride
2-Amino-2-phenylethanenitrile hydrochloride
Identifiers:
SMILES:
Cl.N#CC(N)c1ccccc1
InChI:
InChI=1S/C8H8N2.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5,8H,10H2;1H
Key Properties
Melting Point
175-176 °C
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 | 168.63 g/mol | CAS Common Chemistry |
| 168.627 g/mol | RDKit | |
| 168.045425968 g/mol | RDKit | |
| Canonical SMILES | Cl.N#CC(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5,8H,10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OGSYCVCLXAFDNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C | CAS Common Chemistry |
| Name | Benzeneacetonitrile, α-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 1.63178 | RDKit |
| Molar Refractivity | 46.231400000000015 | RDKit |
