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(Βs)-Β-Amino-4-Chlorobenzenebutanoic Acid
CAS: 270596-41-3 | C10H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270596-41-3
Molecular Formula:
C10H12ClNO2
Molecular Mass:
213.66 g/mol
Names and Synonyms:
(Βs)-Β-Amino-4-Chlorobenzenebutanoic Acid
Benzenebutanoic acid, β-amino-4-chloro-, (βS)-
(βS)-β-Amino-4-chlorobenzenebutanoic acid
(S)-3-Amino-4-(4-chlorophenyl)butanoic acid
(3S)-3-Amino-4-(4-chlorophenyl)butanoic acid
Identifiers:
SMILES:
N[C@H](CC(=O)O)Cc1ccc(Cl)cc1
InChI:
InChI=1S/C10H12ClNO2/c11-8-3-1-7(2-4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/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 | 213.66 g/mol | CAS Common Chemistry |
| 213.664 g/mol | RDKit | |
| 213.055656304 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClNO2/c11-8-3-1-7(2-4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LCYHDQUYYVDIPY-VIFPVBQESA-N | CAS Common Chemistry |
| Name | (βS)-β-Amino-4-chlorobenzenebutanoic acid | 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 | 63.32000000000001 Ų | RDKit |
| LogP | 1.6844999999999997 | RDKit |
| Molar Refractivity | 55.38420000000002 | RDKit |
