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Molecule
Β-Amino-2-Chlorobenzenepropanoic Acid
CAS: 68208-20-8 · C9H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68208-20-8
- Molecular Formula
- C9H10ClNO2
- Molecular Mass
- 199.64 g/mol
Identifiers
CAS Registry Number
68208-20-8
SMILES
NC(CC(=O)O)c1ccccc1Cl
InChI Key
NXXFYRJVRISCCP-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
Names and Synonyms
- Β-Amino-2-Chlorobenzenepropanoic Acid Common Name
- Benzenepropanoic acid, β-amino-2-chloro- Synonym
- β-Amino-2-chlorobenzenepropanoic acid Synonym
- NSC 45727 Synonym
- 3-Amino-3-(2-chlorophenyl)propanoic acid Synonym
- 3-Amino-3-(2-chloro-phenyl)-propionic acid Synonym
- 3-Amino-3-(2-chlorophenyl)propanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.64 g/mol | CAS Common Chemistry |
| 199.63699999999997 g/mol | RDKit | |
| 199.637 g/mol | RDKit | |
| 199.634 g/mol | chempirical lib | |
| Melting Point | 245 °C (decomp) | CAS Common Chemistry |
| Name | β-Amino-2-chlorobenzenepropanoic acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(N)C=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NXXFYRJVRISCCP-UHFFFAOYSA-N | 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 | 1.8145 | RDKit |
| 1.77 | chempirical lib | |
| Molar Refractivity | 50.633200000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 199.04000624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 199.64 g/mol. Edit any field — others recompute live.
Related
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