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3-Amino-3-(3-Chlorophenyl)Propanoic Acid
CAS: 68208-21-9 | C9H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68208-21-9
Molecular Formula:
C9H10ClNO2
Molecular Mass:
199.64 g/mol
Names and Synonyms:
3-Amino-3-(3-Chlorophenyl)Propanoic Acid
Benzenepropanoic acid, β-amino-3-chloro-
β-Amino-3-chlorobenzenepropanoic acid
3-Amino-3-(3-chlorophenyl)propanoic acid
3-Amino-3-(3-chloro-phenyl)-propionic acid
Identifiers:
SMILES:
NC(CC(=O)O)c1cccc(Cl)c1
InChI:
InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
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)C=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LIDRHPCWOYOBIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-3-(3-chlorophenyl)propanoic 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 |
