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4-Fluoro-L-Phenylalanine
CAS: 1132-68-9 | C9H10FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1132-68-9
Molecular Formula:
C9H10FNO2
Molecular Mass:
183.18 g/mol
Names and Synonyms:
4-Fluoro-L-Phenylalanine
L-Phenylalanine, 4-fluoro-
Alanine, 3-(p-fluorophenyl)-, L-
4-Fluoro-L-phenylalanine
p-Fluoro-L-phenylalanine
L-(p-Fluorophenyl)alanine
S-(-)-p-Fluorophenylalanine
L-4-Fluorophenylalanine
(S)-2-Amino-3-(4-fluorophenyl)propionic acid
(S)-4-Fluorophenylalanine
(2S)-Amino-3-(4-fluorophenyl)propionic acid
(S)-2-Amino-3-(4-fluorophenyl)propanoic acid
(2S)-2-Amino-3-(4-fluorophenyl)propanoic acid
(2S)-2-Azaniumyl-3-(4-fluorophenyl)propanoate
Identifiers:
SMILES:
N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChI:
InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
Key Properties
Melting Point
252-255 °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 |
| 183.182 g/mol | RDKit | |
| 183.06955678 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XWHHYOYVRVGJJY-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 252-255 °C | CAS Common Chemistry |
| Name | 4-Fluoro-L-phenylalanine | 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 | 0.7801 | RDKit |
| Molar Refractivity | 45.71520000000002 | RDKit |
