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Cyclopropanecarbonitrile, 1-Amino-, Hydrochloride (1:1)
CAS: 127946-77-4 | C4H7ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127946-77-4
Molecular Formula:
C4H7ClN2
Molecular Weight:
118.56700000000001 g/mol
Names and Synonyms:
Cyclopropanecarbonitrile, 1-Amino-, Hydrochloride (1:1)
1-Aminocyclopropanecarbonitrile hydrochloride (1:1)
1-Amino-1-cyanocyclopropane hydrochloride
1-Aminocyclopropanecarbonitrile monohydrochloride
1-Cyanocyclopropylamine hydrochloride
1-Amino-1-cyclopropanecarbonitrile hydrochloride
1-Cyanocyclopropanaminium chloride
1-Cyanocyclopropanamine hydrochloride
1-Aminocyclopropanecarbonitrile hydrochloride
Cyclopropanecarbonitrile, 1-amino-, monohydrochloride
Cyclopropanecarbonitrile, 1-amino-, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.N#CC1(N)CC1
InChI:
InChI=1S/C4H6N2.ClH/c5-3-4(6)1-2-4;/h1-2,6H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 118.56700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.02977590399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.81 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.42308000000000007 | RDKit |
| molecular_mass | 118.57 g/mol | Legacy Database |
| cas-canonical-smile | Cl.N#CC1(N)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2.ClH/c5-3-4(6)1-2-4;/h1-2,6H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=PCEIEQLJYDMRFZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 170-172 °C None | Legacy Database |
| cas-name | Cyclopropanecarbonitrile, 1-amino-, hydrochloride (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.013399999999997 | RDKit |
