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2-Propanol, 1-Amino-3-Chloro-, Hydrochloride (1:1), (2S)-
CAS: 34839-13-9 | C3H9Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34839-13-9
Molecular Formula:
C3H9Cl2NO
Molecular Weight:
146.017 g/mol
Names and Synonyms:
2-Propanol, 1-Amino-3-Chloro-, Hydrochloride (1:1), (2S)-
2-Propanol, 1-amino-3-chloro-, hydrochloride (1:1), (2S)-
2-Propanol, 1-amino-3-chloro-, hydrochloride, (S)-
2-Propanol, 1-amino-3-chloro-, hydrochloride, (2S)-
CL 88236
(-)-1-Amino-3-chloro-2-propanol hydrochloride
(2S)-1-Amino-3-chloro-2-propanol hydrochloride
(S)-1-Amino-3-chloro-2-propanol hydrochloride
Identifiers:
SMILES:
Cl.NC[C@H](O)CCl
InChI:
InChI=1S/C3H8ClNO.ClH/c4-1-3(6)2-5;/h3,6H,1-2,5H2;1H/t3-;/m1./s1
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 | 146.02 g/mol | Legacy Database |
| cas-canonical-smile | Cl.ClCC(O)CN None | Legacy Database |
| cas-inchi | InChI=1S/C3H8ClNO.ClH/c4-1-3(6)2-5;/h3,6H,1-2,5H2;1H/t3-;/m1./s1 None | Legacy Database |
| LogP | -0.03340000000000021 | RDKit |
| cas-inchi-key | InChIKey=ZCPJBHYNOFIAPJ-AENDTGMFSA-N None | Legacy Database |
| cas-name | 2-Propanol, 1-amino-3-chloro-, hydrochloride (1:1), (2S)- None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.017 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.006119268 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.0292 | RDKit |
