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Α-Fluorobenzeneacetic Acid
CAS: 1578-63-8 | C8H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1578-63-8
Molecular Formula:
C8H7FO2
Molecular Mass:
154.14 g/mol
Names and Synonyms:
Α-Fluorobenzeneacetic Acid
α-Fluorobenzeneacetic acid
α-Fluorophenylacetic acid
2-Fluoro-2-phenylacetic acid
(±)-2-Fluoro-2-phenylacetic acid
(±)-α-Fluorophenylacetic acid
Benzeneacetic acid, α-fluoro-
Acetic acid, fluorophenyl-
Identifiers:
SMILES:
O=C(O)C(F)c1ccccc1
InChI:
InChI=1S/C8H7FO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
Key Properties
Melting Point
83-85 °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 | 154.14 g/mol | CAS Common Chemistry |
| 154.043007684 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ATPPNMLQNZHDOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-85 °C | CAS Common Chemistry |
| Name | α-Fluorobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.7818 | RDKit |
| Molar Refractivity | 37.92680000000002 | RDKit |
