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(±)-Octopamine Hydrochloride
CAS: 770-05-8 | C8H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
770-05-8
Molecular Formula:
C8H12ClNO2
Molecular Mass:
189.64 g/mol
Names and Synonyms:
(±)-Octopamine Hydrochloride
Benzenemethanol, α-(aminomethyl)-4-hydroxy-, hydrochloride (1:1)
Benzyl alcohol, α-(aminomethyl)-p-hydroxy-, hydrochloride, (±)-
Benzenemethanol, α-(aminomethyl)-4-hydroxy-, hydrochloride, (±)-
Benzenemethanol, α-(aminomethyl)-4-hydroxy-, hydrochloride
dl-Octopamine hydrochloride
(±)-Octopamine hydrochloride
DL-2-Amino-1-(4-hydroxyphenyl)ethanol hydrochloride
DL-Octopamine hydrochloride
(±)-p-Octopamaine hydrochloride
Octopamine hydrochloride
2-Amino-1-(4-hydroxyphenyl)ethanol hydrochloride
Epirenor
Norfen
NSC 108685
4-(2-Amino-1-hydroxyethyl)phenol hydrochloride
Identifiers:
SMILES:
Cl.NCC(O)c1ccc(O)cc1
InChI:
InChI=1S/C8H11NO2.ClH/c9-5-8(11)6-1-3-7(10)4-2-6;/h1-4,8,10-11H,5,9H2;1H
Key Properties
Melting Point
170 °C (decomp)
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 | 189.64 g/mol | CAS Common Chemistry |
| 189.642 g/mol | RDKit | |
| 189.055656304 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1)C(O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2.ClH/c9-5-8(11)6-1-3-7(10)4-2-6;/h1-4,8,10-11H,5,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PUMZXCBVHLCWQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C (decomp) | CAS Common Chemistry |
| Name | (±)-Octopamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | 0.8061 | RDKit |
| Molar Refractivity | 49.36900000000002 | RDKit |
