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Betaine Chloride
CAS: 590-46-5 | C5H12ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
590-46-5
Molecular Formula:
C5H12ClNO2
Molecular Mass:
153.61 g/mol
Names and Synonyms:
Betaine Chloride
Methanaminium, 1-carboxy-N,N,N-trimethyl-, chloride (1:1)
Betaine, hydrochloride
Methanaminium, 1-carboxy-N,N,N-trimethyl-, chloride
Pluchine
Acidine
Acidol
Acidol hydrochloride
Betaine chloride
Acidin
Glycocoll betaine hydrochloride
Achylin
Acidogeno
Acinorm
Acipepsol
Aciventral forte
(Carboxymethyl)trimethylammonium chloride
Glycine betaine hydrochloride
Rubrine C hydrochloride
1-Carboxy-N,N,N-trimethylmethanaminium chloride
Trimethylglycine hydrochloride
Trimethylglycine hydrochloride salt
Identifiers:
SMILES:
C[N+](C)(C)CC(=O)[O-].Cl
InChI:
InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H
Key Properties
Melting Point
241-242 °C
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 | 153.61 g/mol | CAS Common Chemistry |
| 153.609 g/mol | RDKit | |
| 153.055656304 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(O)C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HOPSCVCBEOCPJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241-242 °C | CAS Common Chemistry |
| Name | Betaine chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| LogP | -1.1357 | RDKit |
| Molar Refractivity | 35.154399999999995 | RDKit |
