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Molecule
(-)-Phenylephrine
CAS: 59-42-7 · C9H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59-42-7
- Molecular Formula
- C9H13NO2
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
59-42-7
SMILES
CNC[C@H](O)c1cccc(O)c1
InChI Key
SONNWYBIRXJNDC-VIFPVBQESA-N
InChI
InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
Names and Synonyms
- (-)-Phenylephrine Synonym
- Benzenemethanol, 3-hydroxy-α-[(methylamino)methyl]-, (αR)- Synonym
- Benzyl alcohol, m-hydroxy-α-[(methylamino)methyl]-, (-)- Synonym
- Benzenemethanol, 3-hydroxy-α-[(methylamino)methyl]-, (R)- Synonym
- (αR)-3-Hydroxy-α-[(methylamino)methyl]benzenemethanol Synonym
- l-m-Hydroxy-α-[(methylamino)methyl]benzyl alcohol Synonym
- (-)-m-Hydroxy-α-(methylaminomethyl)benzyl alcohol Synonym
- Mesaton Synonym
- Mesatone Synonym
- Metaoxedrine Synonym
- Metasympatol Synonym
- Metasynephrine Synonym
- m-Methylaminoethanolphenol Synonym
- Mezaton Synonym
- (-)-m-Oxedrine Synonym
- m-Oxedrine Synonym
- (-)-Phenylephrine Synonym
- Phenylephrine Synonym
- m-Sympathol Synonym
- m-Sympatol Synonym
- m-Synephrine Synonym
- Neo-Synephrine Synonym
- Metaoxedrin Synonym
- Visadron Synonym
- (R)-(-)-Phenylephrine Synonym
- (R)-Phenylephrine Synonym
- R(-)-Mezaton Synonym
- l-Phenylephrine Synonym
- (-)-m-Synephrine Synonym
- L-Phenylephedrine Synonym
- (R)-3-[1-Hydroxy-2-(methylamino)ethyl]phenol Synonym
- Iriphrin Synonym
- 3-[(1R)-1-Hydroxy-2-(methylamino)ethyl]phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.20799999999997 g/mol | RDKit | |
| 167.208 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(=C1)C(O)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SONNWYBIRXJNDC-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 169-172 °C | CAS Common Chemistry |
| Name | (-)-Phenylephrine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.645 | RDKit |
| Molar Refractivity | 46.993300000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 167.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 167.21 g/mol. Edit any field — others recompute live.
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