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Molecule
(Βr)-Β-Amino-4-Chlorobenzenepropanoic Acid
CAS: 131690-61-4 · C9H10ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131690-61-4
- Molecular Formula
- C9H10ClNO2
- Molecular Mass
- 199.64 g/mol
Identifiers
CAS Registry Number
131690-61-4
SMILES
N[C@H](CC(=O)O)c1ccc(Cl)cc1
InChI Key
BXGDBHAMTMMNTO-MRVPVSSYSA-N
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
Names and Synonyms
- (Βr)-Β-Amino-4-Chlorobenzenepropanoic Acid Common Name
- Benzenepropanoic acid, β-amino-4-chloro-, (βR)- Synonym
- Benzenepropanoic acid, β-amino-4-chloro-, (R)- Synonym
- (βR)-β-Amino-4-chlorobenzenepropanoic acid Synonym
- (R)-3-Amino-3-(4-chlorophenyl)propanoic acid Synonym
- (3R)-3-Azaniumyl-3-(4-chlorophenyl)propanoate Synonym
- (3R)-3-Amino-3-(4-chlorophenyl)propanoic acid 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 | |
| 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 |
| 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.
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