Back to Search
Molecule
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 Mass
- 118.57 g/mol
Identifiers
CAS Registry Number
127946-77-4
SMILES
Cl.N#CC1(N)CC1
InChI Key
PCEIEQLJYDMRFZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2.ClH/c5-3-4(6)1-2-4;/h1-2,6H2;1H
Names and Synonyms
- Cyclopropanecarbonitrile, 1-Amino-, Hydrochloride (1:1) Systematic Name
- Cyclopropanecarbonitrile, 1-amino-, hydrochloride (1:1) Synonym
- Cyclopropanecarbonitrile, 1-amino-, monohydrochloride Synonym
- 1-Aminocyclopropanecarbonitrile hydrochloride Synonym
- 1-Cyanocyclopropanamine hydrochloride Synonym
- 1-Cyanocyclopropanaminium chloride Synonym
- 1-Amino-1-cyclopropanecarbonitrile hydrochloride Synonym
- 1-Cyanocyclopropylamine hydrochloride Synonym
- 1-Aminocyclopropanecarbonitrile monohydrochloride Synonym
- 1-Amino-1-cyanocyclopropane hydrochloride Synonym
- 1-Aminocyclopropanecarbonitrile hydrochloride (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.57 g/mol | CAS Common Chemistry |
| 118.56700000000001 g/mol | RDKit | |
| 118.567 g/mol | RDKit | |
| 118.564 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N#CC1(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2.ClH/c5-3-4(6)1-2-4;/h1-2,6H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PCEIEQLJYDMRFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-172 °C | CAS Common Chemistry |
| Name | Cyclopropanecarbonitrile, 1-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.42308000000000007 | RDKit |
| 0.4231 | RDKit | |
| Molar Refractivity | 29.013399999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 118.02977590399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 118.57 g/mol. Edit any field — others recompute live.
