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Molecule
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
Identifiers
CAS Registry Number
37148-27-9
SMILES
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
InChI Key
STJMRWALKKWQGH-UHFFFAOYSA-N
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
Names and Synonyms
- Clenbuterol Common Name
- Benzenemethanol, 4-amino-3,5-dichloro-α-[[(1,1-dimethylethyl)amino]methyl]- Synonym
- 4-Amino-3,5-dichloro-α-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol Synonym
- 1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol Synonym
- Clenbuterol Synonym
- Planipart Synonym
- P 5369 Synonym
- dl-Clenbuterol Synonym
- (±)-Clenbuterol Synonym
- (RS)-Clenbuterol Synonym
- Monores Synonym
- 1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.20 g/mol | CAS Common Chemistry |
| 277.195 g/mol | RDKit | |
| 277.189 g/mol | chempirical lib | |
| 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 |
| 2.9971 | RDKit | |
| Molar Refractivity | 73.58990000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 276.07961855599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 277.20 g/mol; density = 1.420 g/mL. Edit any field — others recompute live.
