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Α-Amino-3-Fluorobenzeneacetic Acid
CAS: 7292-74-2 | C8H8FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7292-74-2
Molecular Formula:
C8H8FNO2
Molecular Mass:
169.15 g/mol
Names and Synonyms:
Α-Amino-3-Fluorobenzeneacetic Acid
Benzeneacetic acid, α-amino-3-fluoro-
Glycine, 2-(m-fluorophenyl)-, DL-
Benzeneacetic acid, α-amino-3-fluoro-, (±)-
α-Amino-3-fluorobenzeneacetic acid
DL-α-Amino-3-fluorophenylacetic acid
3-Fluorophenylglycine
NSC 101465
DL-3-Fluorophenylglycine
Amino(3-fluorophenyl)acetic acid
2-Amino-2-(3-fluorophenyl)acetic acid
Identifiers:
SMILES:
NC(C(=O)O)c1cccc(F)c1
InChI:
InChI=1S/C8H8FNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
Key Properties
Melting Point
250 °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 | 169.15 g/mol | CAS Common Chemistry |
| 169.15499999999997 g/mol | RDKit | |
| 169.053906716 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8FNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LVYBCZIDQKJNFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250 °C | CAS Common Chemistry |
| Name | α-Amino-3-fluorobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.9100999999999999 | RDKit |
| Molar Refractivity | 40.96420000000001 | RDKit |
