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Molecule
Cyclopropanecarboxylic Acid, 1-Amino-, Hydrochloride (1:1)
CAS: 68781-13-5 · C4H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68781-13-5
- Molecular Formula
- C4H8ClNO2
- Molecular Mass
- 137.57 g/mol
Identifiers
CAS Registry Number
68781-13-5
SMILES
Cl.NC1(C(=O)O)CC1
InChI Key
WTZRHZRMLYNBRM-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO2.ClH/c5-4(1-2-4)3(6)7;/h1-2,5H2,(H,6,7);1H
Names and Synonyms
- Cyclopropanecarboxylic Acid, 1-Amino-, Hydrochloride (1:1) Systematic Name
- Cyclopropanecarboxylic acid, 1-amino-, hydrochloride (1:1) Synonym
- Cyclopropanecarboxylic acid, 1-amino-, hydrochloride Synonym
- 1-Amino-1-cyclopropanecarboxylic acid hydrochloride Synonym
- 1-Aminocyclopropanecarboxylic acid hydrochloride Synonym
- 1-Carboxycyclopropanaminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.57 g/mol | CAS Common Chemistry |
| 137.56599999999997 g/mol | RDKit | |
| 137.566 g/mol | RDKit | |
| 137.563 g/mol | chempirical lib | |
| 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 |
| 63.32 Ų | RDKit | |
| LogP | -0.015900000000000025 | RDKit |
| -0.0159 | RDKit | |
| Molar Refractivity | 31.036199999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 137.024356176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
External Resources
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MW = 137.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8ClNO2.
