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(±)-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
Names and Synonyms:
(±)-Tulobuterol
Benzenemethanol, 2-chloro-α-[[(1,1-dimethylethyl)amino]methyl]-
2-Chloro-α-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol
o-Chloro-α-[(tert-butylamino)methyl]benzyl alcohol
Tulobuterol
(±)-Tulobuterol
HN 078
2-(tert-Butylamino)-1-(2-chlorophenyl)ethan-1-ol
2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol
Identifiers:
SMILES:
CC(C)(C)NCC(O)c1ccccc1Cl
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
Key Properties
Melting Point
89-91 °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 | 227.74 g/mol | CAS Common Chemistry |
| 227.735 g/mol | RDKit | |
| 227.107691876 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 64.16750000000003 | RDKit |
