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Molecule
5-Fluoro-1-Indanone
CAS: 700-84-5 · C9H7FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 700-84-5
- Molecular Formula
- C9H7FO
- Molecular Mass
- 150.15 g/mol
Identifiers
CAS Registry Number
700-84-5
SMILES
O=C1CCc2cc(F)ccc21
InChI Key
WVPPBVAMKNQXJA-UHFFFAOYSA-N
InChI
InChI=1S/C9H7FO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
Names and Synonyms
- 5-Fluoro-1-Indanone Systematic Name
- 1H-Inden-1-one, 5-fluoro-2,3-dihydro- Synonym
- 1-Indanone, 5-fluoro- Synonym
- 5-Fluoro-2,3-dihydro-1H-inden-1-one Synonym
- 5-Fluoro-1-indanone Synonym
- 5-Fluoro-2,3-dihydroinden-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.15 g/mol | CAS Common Chemistry |
| 150.152 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=C(F)C=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7FO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WVPPBVAMKNQXJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-1-indanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.9546 | RDKit |
| 1.89 | chempirical lib | |
| Molar Refractivity | 39.05150000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.048093064 g/mol | RDKit |
| Boiling Point | 61-66 °C @ 0.15-0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 150.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7FO.
