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Molecule
(±)-Tulobuterol
CAS: 41570-61-0 · C12H18ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41570-61-0
- Molecular Formula
- C12H18ClNO
- Molecular Mass
- 227.74 g/mol
Identifiers
CAS Registry Number
41570-61-0
SMILES
CC(C)(C)NCC(O)c1ccccc1Cl
InChI Key
YREYLAVBNPACJM-UHFFFAOYSA-N
InChI
InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3
Names and Synonyms
- (±)-Tulobuterol Common Name
- Benzenemethanol, 2-chloro-α-[[(1,1-dimethylethyl)amino]methyl]- Synonym
- 2-Chloro-α-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol Synonym
- o-Chloro-α-[(tert-butylamino)methyl]benzyl alcohol Synonym
- Tulobuterol Synonym
- (±)-Tulobuterol Synonym
- HN 078 Synonym
- 2-(tert-Butylamino)-1-(2-chlorophenyl)ethan-1-ol Synonym
- 2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.74 g/mol | CAS Common Chemistry |
| 227.735 g/mol | RDKit | |
| 227.732 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=CC1C(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YREYLAVBNPACJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-91 °C | CAS Common Chemistry |
| Name | (±)-Tulobuterol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 2.7615000000000007 | RDKit |
| 2.7615 | RDKit | |
| Molar Refractivity | 64.16750000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 227.107691876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 227.74 g/mol. Edit any field — others recompute live.
