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Dl-Β-Phenylalanine
CAS: 614-19-7 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-19-7
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
Dl-Β-Phenylalanine
DL-3-Amino-3-phenylpropionic acid
(±)-3-Amino-3-phenylpropionic acid
(±)-3-Amino-3-phenylpropanoic acid
NSC 122793
NSC 132827
NSC 1979
NSC 32026
dl-3-Amino-3-phenylpropionic acid
DL-β-Phenylalanine
DL-β-Phenylalanine
3-Amino-3-phenylpropionic acid
Benzenepropanoic acid, β-amino-
Hydrocinnamic acid, β-amino-
β-Aminobenzenepropanoic acid
β-Alanine, 3-phenyl-
β-Phenyl-β-alanine
Phenyl-β-alanine
3-Phenyl-β-alanine
3-Amino-3-phenylpropanoic acid
DL-β-Phenyl-β-alanine
(±)-β-Phenyl-β-alanine
Identifiers:
SMILES:
NC(CC(=O)O)c1ccccc1
InChI:
InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
Key Properties
Melting Point
222 °C (decomp)
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 | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UJOYFRCOTPUKAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222 °C (decomp) | CAS Common Chemistry |
| Name | DL-β-Phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.1611 | RDKit |
| Molar Refractivity | 45.62320000000002 | RDKit |
