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(Βr)-Β-Amino-4-Chlorobenzenepropanoic Acid
CAS: 131690-61-4 | C9H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131690-61-4
Molecular Formula:
C9H10ClNO2
Molecular Mass:
199.64 g/mol
Names and Synonyms:
(Βr)-Β-Amino-4-Chlorobenzenepropanoic Acid
Benzenepropanoic acid, β-amino-4-chloro-, (βR)-
Benzenepropanoic acid, β-amino-4-chloro-, (R)-
(βR)-β-Amino-4-chlorobenzenepropanoic acid
(R)-3-Amino-3-(4-chlorophenyl)propanoic acid
(3R)-3-Azaniumyl-3-(4-chlorophenyl)propanoate
(3R)-3-Amino-3-(4-chlorophenyl)propanoic acid
Identifiers:
SMILES:
N[C@H](CC(=O)O)c1ccc(Cl)cc1
InChI:
InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
Key Properties
Melting Point
241-244 °C (sublm) @ Solvent: Water, Acetone
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 | 199.64 g/mol | CAS Common Chemistry |
| 199.63699999999997 g/mol | RDKit | |
| 199.04000624 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BXGDBHAMTMMNTO-MRVPVSSYSA-N | CAS Common Chemistry |
| Melting Point | 241-244 °C (sublm) @ Solvent: Water, Acetone | CAS Common Chemistry |
| Name | (βR)-β-Amino-4-chlorobenzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.8145 | RDKit |
| Molar Refractivity | 50.633200000000016 | RDKit |
