Back to Search
6-Fluoro-2,3-Dihydro-4H-1-Benzopyran-4-One
CAS: 66892-34-0 | C9H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66892-34-0
Molecular Formula:
C9H7FO2
Molecular Mass:
166.15 g/mol
Names and Synonyms:
6-Fluoro-2,3-Dihydro-4H-1-Benzopyran-4-One
4H-1-Benzopyran-4-one, 6-fluoro-2,3-dihydro-
6-Fluoro-2,3-dihydro-4H-1-benzopyran-4-one
6-Fluoro-4-chromanone
6-Fluorochromanone
6-Fluoro-2,3-dihydrochromen-4-one
6-Fluoro-3,4-dihydro-2H-1-benzopyran-4-one
6-Fluorodihydrobenzopyran-4-one
Identifiers:
SMILES:
O=C1CCOc2ccc(F)cc21
InChI:
InChI=1S/C9H7FO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
Key Properties
Melting Point
111-115 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.15 g/mol | CAS Common Chemistry |
| 166.15099999999998 g/mol | RDKit | |
| 166.043007684 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(F)=CC=C2OCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7FO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SWBBIJZMIGAZHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-115 °C | CAS Common Chemistry |
| Name | 6-Fluoro-2,3-dihydro-4H-1-benzopyran-4-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7909 | RDKit |
| Molar Refractivity | 40.84250000000002 | RDKit |
