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Molecule
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
Identifiers
CAS Registry Number
83649-48-3
SMILES
Cl.N[C@H](CC(=O)O)c1ccccc1
InChI Key
ABEBCTCOPRULFS-DDWIOCJRSA-N
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
Names and Synonyms
- Benzenepropanoic Acid, Β-Amino-, Hydrochloride (1:1), (Βr)- Synonym
- Benzenepropanoic acid, β-amino-, hydrochloride, (R)- Synonym
- Benzenepropanoic acid, β-amino-, hydrochloride (1:1), (βR)- Synonym
- Benzenepropanoic acid, β-amino-, hydrochloride, (βR)- Synonym
- (3R)-3-Amino-3-phenylpropanoic acid hydrochloride Synonym
- (R)-3-Amino-3-phenylpropanoic acid hydrochloride Synonym
- (R)-3-Amino-3-phenylpropionic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.65 g/mol | CAS Common Chemistry |
| 201.65300000000002 g/mol | RDKit | |
| 201.653 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 |
| 63.32 Ų | RDKit | |
| LogP | 1.5829000000000002 | RDKit |
| 1.5829 | RDKit | |
| Molar Refractivity | 52.87120000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 201.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 201.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12ClNO2.
