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Molecule
2-Propanol, 1-Amino-3-Chloro-, Hydrochloride (1:1), (2S)-
CAS: 34839-13-9 · C3H9Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34839-13-9
- Molecular Formula
- C3H9Cl2NO
- Molecular Mass
- 146.02 g/mol
Identifiers
CAS Registry Number
34839-13-9
SMILES
Cl.NC[C@H](O)CCl
InChI Key
ZCPJBHYNOFIAPJ-AENDTGMFSA-N
InChI
InChI=1S/C3H8ClNO.ClH/c4-1-3(6)2-5;/h3,6H,1-2,5H2;1H/t3-;/m1./s1
Names and Synonyms
- 2-Propanol, 1-Amino-3-Chloro-, Hydrochloride (1:1), (2S)- Synonym
- 2-Propanol, 1-amino-3-chloro-, hydrochloride (1:1), (2S)- Synonym
- 2-Propanol, 1-amino-3-chloro-, hydrochloride, (S)- Synonym
- 2-Propanol, 1-amino-3-chloro-, hydrochloride, (2S)- Synonym
- CL 88236 Synonym
- (-)-1-Amino-3-chloro-2-propanol hydrochloride Synonym
- (2S)-1-Amino-3-chloro-2-propanol hydrochloride Synonym
- (S)-1-Amino-3-chloro-2-propanol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.02 g/mol | CAS Common Chemistry |
| 146.017 g/mol | RDKit | |
| 146.011 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCC(O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C3H8ClNO.ClH/c4-1-3(6)2-5;/h3,6H,1-2,5H2;1H/t3-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCPJBHYNOFIAPJ-AENDTGMFSA-N | CAS Common Chemistry |
| Name | 2-Propanol, 1-amino-3-chloro-, hydrochloride (1:1), (2S)- | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | -0.03340000000000021 | RDKit |
| -0.0334 | RDKit | |
| Molar Refractivity | 33.0292 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 145.006119268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 146.02 g/mol. Edit any field — others recompute live.
