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Molecule
5,7-Difluoro-2,3-Dihydro-1H-Inden-1-One
CAS: 84315-25-3 · C9H6F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84315-25-3
- Molecular Formula
- C9H6F2O
- Molecular Mass
- 168.14 g/mol
Identifiers
CAS Registry Number
84315-25-3
SMILES
O=C1CCc2cc(F)cc(F)c21
InChI Key
XWZGNWCKXLECBO-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F2O/c10-6-3-5-1-2-8(12)9(5)7(11)4-6/h3-4H,1-2H2
Names and Synonyms
- 5,7-Difluoro-2,3-Dihydro-1H-Inden-1-One Systematic Name
- 1H-Inden-1-one, 5,7-difluoro-2,3-dihydro- Synonym
- 5,7-Difluoro-2,3-dihydro-1H-inden-1-one Synonym
- 5,7-Difluoroindan-1-one Synonym
- 5,7-Difluoro-2,3-dihydro-1H-indene-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.14 g/mol | CAS Common Chemistry |
| 168.14199999999997 g/mol | RDKit | |
| 168.142 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(F)=CC(F)=CC2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F2O/c10-6-3-5-1-2-8(12)9(5)7(11)4-6/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XWZGNWCKXLECBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,7-Difluoro-2,3-dihydro-1H-inden-1-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.0937 | RDKit |
| 2.18 | chempirical lib | |
| Molar Refractivity | 39.00950000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 168.038671252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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
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MW = 168.14 g/mol. Edit any field — others recompute live.
