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(-)-Phenylephrine
CAS: 59-42-7 | C9H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59-42-7
Molecular Formula:
C9H13NO2
Molecular Mass:
167.21 g/mol
Names and Synonyms:
(-)-Phenylephrine
Benzenemethanol, 3-hydroxy-α-[(methylamino)methyl]-, (αR)-
Benzyl alcohol, m-hydroxy-α-[(methylamino)methyl]-, (-)-
Benzenemethanol, 3-hydroxy-α-[(methylamino)methyl]-, (R)-
(αR)-3-Hydroxy-α-[(methylamino)methyl]benzenemethanol
l-m-Hydroxy-α-[(methylamino)methyl]benzyl alcohol
(-)-m-Hydroxy-α-(methylaminomethyl)benzyl alcohol
Mesaton
Mesatone
Metaoxedrine
Metasympatol
Metasynephrine
m-Methylaminoethanolphenol
Mezaton
(-)-m-Oxedrine
m-Oxedrine
(-)-Phenylephrine
Phenylephrine
m-Sympathol
m-Sympatol
m-Synephrine
Neo-Synephrine
Metaoxedrin
Visadron
(R)-(-)-Phenylephrine
(R)-Phenylephrine
R(-)-Mezaton
l-Phenylephrine
(-)-m-Synephrine
L-Phenylephedrine
(R)-3-[1-Hydroxy-2-(methylamino)ethyl]phenol
Iriphrin
3-[(1R)-1-Hydroxy-2-(methylamino)ethyl]phenol
Identifiers:
SMILES:
CNC[C@H](O)c1cccc(O)c1
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
Key Properties
Melting Point
169-172 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.20799999999997 g/mol | RDKit | |
| 167.094628656 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 |
| LogP | 0.645 | RDKit |
| Molar Refractivity | 46.993300000000026 | RDKit |
