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Clenbuterol
CAS: 37148-27-9 | C12H18Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37148-27-9
Molecular Formula:
C12H18Cl2N2O
Molecular Mass:
277.20 g/mol
Names and Synonyms:
Clenbuterol
Benzenemethanol, 4-amino-3,5-dichloro-α-[[(1,1-dimethylethyl)amino]methyl]-
4-Amino-3,5-dichloro-α-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol
1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
Clenbuterol
Planipart
P 5369
dl-Clenbuterol
(±)-Clenbuterol
(RS)-Clenbuterol
Monores
1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-ol
Identifiers:
SMILES:
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
InChI:
InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
Key Properties
Density
1.42 g/cm³
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 | 277.20 g/mol | CAS Common Chemistry |
| 277.195 g/mol | RDKit | |
| 276.07961855599996 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.42 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | ClC=1C=C(C=C(Cl)C1N)C(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STJMRWALKKWQGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Clenbuterol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.28 Ų | RDKit |
| LogP | 2.9971000000000005 | RDKit |
| Molar Refractivity | 73.58990000000001 | RDKit |
