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5-Fluoro-2-Methylindene-3-Acetic Acid
CAS: 32004-66-3 | C12H11FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32004-66-3
Molecular Formula:
C12H11FO2
Molecular Mass:
206.22 g/mol
Names and Synonyms:
5-Fluoro-2-Methylindene-3-Acetic Acid
1H-Indene-3-acetic acid, 5-fluoro-2-methyl-
Indene-3-acetic acid, 6-fluoro-2-methyl-
5-Fluoro-2-methyl-1H-indene-3-acetic acid
Indene-3-acetic acid, 5-fluoro-2-methyl-
5-Fluoro-2-methylindene-3-acetic acid
2-(5-Fluoro-2-methyl-1H-inden-3-yl)aceticacid
(5-Fluoro-2-methyl-1H-inden-3-yl)acetic acid
2-(6-Fluoro-2-methyl-3H-inden-1-yl)acetic acid
Identifiers:
SMILES:
CC1=C(CC(=O)O)c2cc(F)ccc2C1
InChI:
InChI=1S/C12H11FO2/c1-7-4-8-2-3-9(13)5-11(8)10(7)6-12(14)15/h2-3,5H,4,6H2,1H3,(H,14,15)
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 |
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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 | 206.22 g/mol | CAS Common Chemistry |
| 206.21599999999995 g/mol | RDKit | |
| 206.074307812 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=2C=C(F)C=CC2CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C12H11FO2/c1-7-4-8-2-3-9(13)5-11(8)10(7)6-12(14)15/h2-3,5H,4,6H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=QDDPPRDVFIJASZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2-methylindene-3-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.630000000000001 | RDKit |
| Molar Refractivity | 54.95080000000002 | RDKit |
