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Benzenemethanol, Α-[(1S)-1-Aminoethyl]-, Hydrochloride (1:1), (Αr)-
CAS: 3198-15-0 | C9H14ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3198-15-0
- Molecular Formula
- C9H14ClNO
- Molecular Mass
- 187.67 g/mol
Identifiers
CAS Registry Number
3198-15-0
SMILES
C[C@H](N)[C@H](O)c1ccccc1.Cl
InChI Key
DYWNLSQWJMTVGJ-KUSKTZOESA-N
InChI
InChI=1S/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H/t7-,9-;/m0./s1
Names and Synonyms
- Benzenemethanol, Α-[(1S)-1-Aminoethyl]-, Hydrochloride (1:1), (Αr)- Systematic Name
- Benzenemethanol, α-[(1S)-1-aminoethyl]-, hydrochloride (1:1), (αR)- Synonym
- Norephedrine, hydrochloride, (-)- Synonym
- Benzenemethanol, α-(1-aminoethyl)-, hydrochloride, [R-(R*,S*)]- Synonym
- Benzenemethanol, α-[(1S)-1-aminoethyl]-, hydrochloride, (αR)- Synonym
- D-(-)-Norephedrine hydrochloride Synonym
- l-Norephedrine hydrochloride Synonym
- l-Phenylpropanolamine hydrochloride Synonym
- (-)-Norephedrine hydrochloride Synonym
- (1R,2S)-(-)-Norephedrine hydrochloride Synonym
- (1R,2S)-Norephedrine hydrochloride Synonym
- NSC 24522 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.67 g/mol | CAS Common Chemistry |
| 187.667 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC(C=1C=CC=CC1)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H/t7-,9-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DYWNLSQWJMTVGJ-KUSKTZOESA-N | CAS Common Chemistry |
| Melting Point | 170-172 °C | CAS Common Chemistry |
| Name | Benzenemethanol, α-[(1S)-1-aminoethyl]-, hydrochloride (1:1), (αR)- | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.489 | RDKit |
| Molar Refractivity | 52.29920000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 187.076391748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
Related
Related molecules
Other compounds with formula C9H14ClNO.
