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Dl-2-Fluorophenylalanine
CAS: 2629-55-2 | C9H10FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2629-55-2
Molecular Formula:
C9H10FNO2
Molecular Mass:
183.18 g/mol
Names and Synonyms:
Dl-2-Fluorophenylalanine
Phenylalanine, 2-fluoro-
Alanine, 3-(o-fluorophenyl)-, DL-
DL-Phenylalanine, 2-fluoro-
2-Fluorophenylalanine
DL-o-Fluorophenylalanine
DL-2-Fluorophenylalanine
(±)-2-Fluorophenylalanine
2-Fluoro-DL-phenylalanine
3-(2-Fluorophenyl)-DL-alanine
3-(o-Fluorophenyl)alanine
o-Fluoro-DL-phenylalanine
o-Fluorophenylalanine
2-Amino-3-(2-fluorophenyl)propanoic acid
Identifiers:
SMILES:
NC(Cc1ccccc1F)C(=O)O
InChI:
InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
Key Properties
Melting Point
258.5-259 °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 | 183.18 g/mol | CAS Common Chemistry |
| 183.18199999999996 g/mol | RDKit | |
| 183.06955678 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NYCRCTMDYITATC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258.5-259 °C | CAS Common Chemistry |
| Name | DL-2-Fluorophenylalanine | 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 | 0.7801000000000002 | RDKit |
| Molar Refractivity | 45.71520000000002 | RDKit |
