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(Βs)-Β-Amino-3-Chlorobenzeneethanol
CAS: 663611-73-2 | C8H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
663611-73-2
Molecular Formula:
C8H10ClNO
Molecular Mass:
171.63 g/mol
Names and Synonyms:
(Βs)-Β-Amino-3-Chlorobenzeneethanol
Benzeneethanol, β-amino-3-chloro-, (βS)-
(βS)-β-Amino-3-chlorobenzeneethanol
(S)-2-Amino-2-(3-chlorophenyl)ethanol
(S)-2-Amino-2-(3-chlorophenyl)ethan-1-ol
(2S)-2-Amino-2-(3-chlorophenyl)ethanol
(2S)-2-Amino-2-(3-chlorophenyl)ethan-1-ol
Identifiers:
SMILES:
N[C@H](CO)c1cccc(Cl)c1
InChI:
InChI=1S/C8H10ClNO/c9-7-3-1-2-6(4-7)8(10)5-11/h1-4,8,11H,5,10H2/t8-/m1/s1
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 | 171.63 g/mol | CAS Common Chemistry |
| 171.62699999999998 g/mol | RDKit | |
| 171.04509162 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=CC(=C1)C(N)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClNO/c9-7-3-1-2-6(4-7)8(10)5-11/h1-4,8,11H,5,10H2/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HLXHAXFWWGYXQW-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | (βS)-β-Amino-3-chlorobenzeneethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.3320999999999998 | RDKit |
| Molar Refractivity | 45.466200000000015 | RDKit |
