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(Βs)-Β-Amino-2,4-Dichlorobenzenebutanoic Acid
CAS: 270063-47-3 | C10H11Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270063-47-3
Molecular Formula:
C10H11Cl2NO2
Molecular Mass:
248.11 g/mol
Names and Synonyms:
(Βs)-Β-Amino-2,4-Dichlorobenzenebutanoic Acid
Benzenebutanoic acid, β-amino-2,4-dichloro-, (βS)-
(βS)-β-Amino-2,4-dichlorobenzenebutanoic acid
Identifiers:
SMILES:
N[C@H](CC(=O)O)Cc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C10H11Cl2NO2/c11-7-2-1-6(9(12)4-7)3-8(13)5-10(14)15/h1-2,4,8H,3,5,13H2,(H,14,15)/t8-/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 | 248.11 g/mol | CAS Common Chemistry |
| 248.10899999999998 g/mol | RDKit | |
| 247.016683952 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)CC1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10H11Cl2NO2/c11-7-2-1-6(9(12)4-7)3-8(13)5-10(14)15/h1-2,4,8H,3,5,13H2,(H,14,15)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TYJLKWUTGBOOBY-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | (βS)-β-Amino-2,4-dichlorobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.3379000000000003 | RDKit |
| Molar Refractivity | 60.39420000000002 | RDKit |
