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3-Fluoro-Dl-Tyrosine
CAS: 403-90-7 | C9H10FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
403-90-7
Molecular Formula:
C9H10FNO3
Molecular Mass:
199.18 g/mol
Names and Synonyms:
3-Fluoro-Dl-Tyrosine
Tyrosine, 3-fluoro-
Tyrosine, 3-fluoro-, DL-
DL-Tyrosine, 3-fluoro-
3-Fluorotyrosine
DL-m-Fluorotyrosine
Ba 2745
DL-3-Fluorotyrosine
3-Fluoro-DL-tyrosine
Pardinon
m-Fluoro-DL-tyrosine
DL-3-Fluorotyrosin
Fluorthyrin
NSC 83231
2-Amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
Identifiers:
SMILES:
NC(Cc1ccc(O)c(F)c1)C(=O)O
InChI:
InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)
Key Properties
Melting Point
276-277 °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 | 199.18 g/mol | CAS Common Chemistry |
| 199.18099999999995 g/mol | RDKit | |
| 199.0644714 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(O)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VIIAUOZUUGXERI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 276-277 °C (decomp) | CAS Common Chemistry |
| Name | 3-Fluoro-DL-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | 0.48570000000000013 | RDKit |
| Molar Refractivity | 47.38000000000002 | RDKit |
