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Molecule
(Βs)-Β-Amino-3-Chlorobenzeneethanol
CAS: 663611-73-2 · C8H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 663611-73-2
- Molecular Formula
- C8H10ClNO
- Molecular Mass
- 171.63 g/mol
Identifiers
CAS Registry Number
663611-73-2
SMILES
N[C@H](CO)c1cccc(Cl)c1
InChI Key
HLXHAXFWWGYXQW-MRVPVSSYSA-N
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
Names and Synonyms
- (Βs)-Β-Amino-3-Chlorobenzeneethanol Synonym
- Benzeneethanol, β-amino-3-chloro-, (βS)- Synonym
- (βS)-β-Amino-3-chlorobenzeneethanol Synonym
- (S)-2-Amino-2-(3-chlorophenyl)ethanol Synonym
- (S)-2-Amino-2-(3-chlorophenyl)ethan-1-ol Synonym
- (2S)-2-Amino-2-(3-chlorophenyl)ethanol Synonym
- (2S)-2-Amino-2-(3-chlorophenyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.63 g/mol | CAS Common Chemistry |
| 171.62699999999998 g/mol | RDKit | |
| 171.627 g/mol | RDKit | |
| 171.624 g/mol | chempirical lib | |
| 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 |
| 1.3321 | RDKit | |
| Molar Refractivity | 45.466200000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 171.04509162 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.
External Resources
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MW = 171.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10ClNO.
