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3-Fluorophenylacetic Acid
CAS: 331-25-9 | C8H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
331-25-9
Molecular Formula:
C8H7FO2
Molecular Weight:
154.14 g/mol
Names and Synonyms:
3-Fluorophenylacetic Acid
2-(3-Fluorophenyl)acetic acid
NSC 88344
m-Fluorophenylacetic acid
(m-Fluorophenyl)acetic acid
3-Fluorophenylacetic acid
3-Fluorobenzeneacetic acid
Acetic acid, (m-fluorophenyl)-
Benzeneacetic acid, 3-fluoro-
Identifiers:
SMILES:
O=C(O)Cc1cccc(F)c1
InChI:
InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CC=1C=CC=C(F)C1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=YEAUYVGUXSZCFI-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 43 °C | Legacy Database | |
| cas-name | 3-Fluorophenylacetic acid | Legacy Database | |
| LogP | 1.4528 | RDKit | |
| Molecular | Molecular Weight | 154.14 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.043007684 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Molar | Molar Refractivity | 37.73980000000002 | RDKit |
