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2-Fluoro-4-Methylbenzeneacetic Acid
CAS: 518070-28-5 | C9H9FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
518070-28-5
Molecular Formula:
C9H9FO2
Molecular Mass:
168.17 g/mol
Names and Synonyms:
2-Fluoro-4-Methylbenzeneacetic Acid
Benzeneacetic acid, 2-fluoro-4-methyl-
2-Fluoro-4-methylbenzeneacetic acid
2-Fluoro-4-methylphenylacetic acid
Identifiers:
SMILES:
Cc1ccc(CC(=O)O)c(F)c1
InChI:
InChI=1S/C9H9FO2/c1-6-2-3-7(5-9(11)12)8(10)4-6/h2-4H,5H2,1H3,(H,11,12)
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 | 168.17 g/mol | CAS Common Chemistry |
| 168.167 g/mol | RDKit | |
| 168.058657748 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(C=C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FO2/c1-6-2-3-7(5-9(11)12)8(10)4-6/h2-4H,5H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JAUQBMIRVXYHIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-4-methylbenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.76122 | RDKit |
| Molar Refractivity | 42.47680000000002 | RDKit |
