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5-Fluoro-1-Indanone
CAS: 700-84-5 | C9H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
700-84-5
Molecular Formula:
C9H7FO
Molecular Weight:
150.152 g/mol
Names and Synonyms:
5-Fluoro-1-Indanone
5-Fluoro-2,3-dihydroinden-1-one
5-Fluoro-1-indanone
5-Fluoro-2,3-dihydro-1H-inden-1-one
1-Indanone, 5-fluoro-
1H-Inden-1-one, 5-fluoro-2,3-dihydro-
Identifiers:
SMILES:
O=C1CCc2cc(F)ccc21
InChI:
InChI=1S/C9H7FO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.15 g/mol | Legacy Database |
| cas-boiling-point | 61-66 °C @ Press: 0.15-0.2 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C2=CC=C(F)C=C2CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H7FO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WVPPBVAMKNQXJA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Fluoro-1-indanone None | Legacy Database |
| LogP | 1.9546 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.152 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.048093064 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.05150000000002 | RDKit |
