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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 Mass:
137.57 g/mol
Names and Synonyms:
Cyclopropanecarboxylic Acid, 1-Amino-, Hydrochloride (1:1)
Cyclopropanecarboxylic acid, 1-amino-, hydrochloride (1:1)
Cyclopropanecarboxylic acid, 1-amino-, hydrochloride
1-Amino-1-cyclopropanecarboxylic acid hydrochloride
1-Aminocyclopropanecarboxylic acid hydrochloride
1-Carboxycyclopropanaminium chloride
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
Key Properties
Melting Point
222 °C (decomp)
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 | 137.57 g/mol | CAS Common Chemistry |
| 137.56599999999997 g/mol | RDKit | |
| 137.024356176 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C1(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO2.ClH/c5-4(1-2-4)3(6)7;/h1-2,5H2,(H,6,7);1H | CAS Common Chemistry |
| InChI Key | InChIKey=WTZRHZRMLYNBRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222 °C (decomp) | CAS Common Chemistry |
| Name | Cyclopropanecarboxylic acid, 1-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | -0.015900000000000025 | RDKit |
| Molar Refractivity | 31.036199999999997 | RDKit |
