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Molecule
Synephrine Hydrochloride
CAS: 5985-28-4 · C9H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5985-28-4
- Molecular Formula
- C9H14ClNO2
- Molecular Mass
- 203.67 g/mol
Identifiers
CAS Registry Number
5985-28-4
SMILES
CNCC(O)c1ccc(O)cc1.Cl
InChI Key
COTCEGYSNTWJQV-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-2-4-8(11)5-3-7;/h2-5,9-12H,6H2,1H3;1H
Names and Synonyms
- Synephrine Hydrochloride Synonym
- Benzenemethanol, 4-hydroxy-α-[(methylamino)methyl]-, hydrochloride (1:1) Synonym
- Benzyl alcohol, p-hydroxy-α-[(methylamino)methyl]-, hydrochloride Synonym
- Benzenemethanol, 4-hydroxy-α-[(methylamino)methyl]-, hydrochloride Synonym
- p-Hydroxy-α-(methylaminomethyl)benzyl alcohol hydrochloride Synonym
- Synephrine hydrochloride Synonym
- Oxedrine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.67 g/mol | CAS Common Chemistry |
| 203.669 g/mol | RDKit | |
| 203.666 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1)C(O)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-2-4-8(11)5-3-7;/h2-5,9-12H,6H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=COTCEGYSNTWJQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-152 °C | CAS Common Chemistry |
| Name | Synephrine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.489999999999995 Ų | RDKit |
| 52.49 Ų | RDKit | |
| LogP | 1.0668 | RDKit |
| Molar Refractivity | 54.24130000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 203.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
80
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40
20
0 ppm
| 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 = 203.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
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