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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
Identifiers
CAS Registry Number
32004-66-3
SMILES
CC1=C(CC(=O)O)c2cc(F)ccc2C1
InChI Key
QDDPPRDVFIJASZ-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Fluoro-2-Methylindene-3-Acetic Acid Systematic Name
- 1H-Indene-3-acetic acid, 5-fluoro-2-methyl- Synonym
- Indene-3-acetic acid, 6-fluoro-2-methyl- Synonym
- 5-Fluoro-2-methyl-1H-indene-3-acetic acid Synonym
- Indene-3-acetic acid, 5-fluoro-2-methyl- Synonym
- 5-Fluoro-2-methylindene-3-acetic acid Synonym
- 2-(5-Fluoro-2-methyl-1H-inden-3-yl)aceticacid Synonym
- (5-Fluoro-2-methyl-1H-inden-3-yl)acetic acid Synonym
- 2-(6-Fluoro-2-methyl-3H-inden-1-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.22 g/mol | CAS Common Chemistry |
| 206.21599999999995 g/mol | RDKit | |
| 206.216 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 |
| 2.63 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 54.95080000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 206.074307812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
Related
Related molecules
Other compounds with formula C12H11FO2.
