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Clorprenaline
CAS: 3811-25-4 | C11H16ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3811-25-4
Molecular Formula:
C11H16ClNO
Molecular Mass:
213.71 g/mol
Names and Synonyms:
Clorprenaline
Benzenemethanol, 2-chloro-α-[[(1-methylethyl)amino]methyl]-
o-Chloro-α-(isopropylaminomethyl)benzyl alcohol
(±)-Chloroprenaline
Isoprofenamine
1-(2-Chlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol
1-(2-Chlorophenyl)-2-(propan-2-ylamino)ethanol
2-Chloro-α-[(isopropylamino)methyl]benzenemethanol
Benzyl alcohol, o-chloro-α-[(isopropylamino)methyl]-
2-Chloro-α-[[(1-methylethyl)amino]methyl]benzenemethanol
1-o-Chlorophenyl-2-isopropylaminoethanol
Clorprenaline
Isoprophenamine
E 241
Identifiers:
SMILES:
CC(C)NCC(O)c1ccccc1Cl
InChI:
InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3
Key Properties
Melting Point
81-82 °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 | 213.71 g/mol | CAS Common Chemistry |
| 213.708 g/mol | RDKit | |
| 213.092041812 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=CC1C(O)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SSMSBSWKLKKXGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-82 °C | CAS Common Chemistry |
| Name | Clorprenaline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 2.3714000000000004 | RDKit |
| Molar Refractivity | 59.550500000000035 | RDKit |
