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Benzenepropanoic Acid, Β-Amino-, Hydrochloride (1:1), (Βr)-
CAS: 83649-48-3 | C9H12ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
83649-48-3
Molecular Formula:
C9H12ClNO2
Molecular Mass:
201.65 g/mol
Names and Synonyms:
Benzenepropanoic Acid, Β-Amino-, Hydrochloride (1:1), (Βr)-
Benzenepropanoic acid, β-amino-, hydrochloride, (R)-
Benzenepropanoic acid, β-amino-, hydrochloride (1:1), (βR)-
Benzenepropanoic acid, β-amino-, hydrochloride, (βR)-
(3R)-3-Amino-3-phenylpropanoic acid hydrochloride
(R)-3-Amino-3-phenylpropanoic acid hydrochloride
(R)-3-Amino-3-phenylpropionic acid hydrochloride
Identifiers:
SMILES:
Cl.N[C@H](CC(=O)O)c1ccccc1
InChI:
InChI=1S/C9H11NO2.ClH/c10-8(6-9(11)12)7-4-2-1-3-5-7;/h1-5,8H,6,10H2,(H,11,12);1H/t8-;/m1./s1
Key Properties
Melting Point
195-198 °C
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 | 201.65 g/mol | CAS Common Chemistry |
| 201.65300000000002 g/mol | RDKit | |
| 201.055656304 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)CC(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2.ClH/c10-8(6-9(11)12)7-4-2-1-3-5-7;/h1-5,8H,6,10H2,(H,11,12);1H/t8-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ABEBCTCOPRULFS-DDWIOCJRSA-N | CAS Common Chemistry |
| Melting Point | 195-198 °C | CAS Common Chemistry |
| Name | Benzenepropanoic acid, β-amino-, hydrochloride (1:1), (βR)- | 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 | 1.5829000000000002 | RDKit |
| Molar Refractivity | 52.87120000000002 | RDKit |
