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Cyclopropanecarboxylic Acid, 1-Amino-, Hydrochloride (1:1)
CAS: 68781-13-5 | C4H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68781-13-5
Molecular Formula:
C4H8ClNO2
Molecular Weight:
137.56599999999997 g/mol
Names and Synonyms:
Cyclopropanecarboxylic Acid, 1-Amino-, Hydrochloride (1:1)
1-Carboxycyclopropanaminium chloride
1-Aminocyclopropanecarboxylic acid hydrochloride
1-Amino-1-cyclopropanecarboxylic acid hydrochloride
Cyclopropanecarboxylic acid, 1-amino-, hydrochloride
Cyclopropanecarboxylic acid, 1-amino-, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.NC1(C(=O)O)CC1
InChI:
InChI=1S/C4H7NO2.ClH/c5-4(1-2-4)3(6)7;/h1-2,5H2,(H,6,7);1H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 137.57 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(O)C1(N)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO2.ClH/c5-4(1-2-4)3(6)7;/h1-2,5H2,(H,6,7);1H None | Legacy Database |
| cas-inchi-key | InChIKey=WTZRHZRMLYNBRM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 222 °C (decomp) None | Legacy Database |
| cas-name | Cyclopropanecarboxylic acid, 1-amino-, hydrochloride (1:1) None | Legacy Database |
| LogP | -0.015900000000000025 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.56599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.024356176 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.036199999999997 | RDKit |
