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Molecule
6-Fluoro-2,3-Dihydro-4H-1-Benzopyran-4-One
CAS: 66892-34-0 · C9H7FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66892-34-0
- Molecular Formula
- C9H7FO2
- Molecular Mass
- 166.15 g/mol
Identifiers
CAS Registry Number
66892-34-0
SMILES
O=C1CCOc2ccc(F)cc21
InChI Key
SWBBIJZMIGAZHW-UHFFFAOYSA-N
InChI
InChI=1S/C9H7FO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
Names and Synonyms
- 6-Fluoro-2,3-Dihydro-4H-1-Benzopyran-4-One Synonym
- 4H-1-Benzopyran-4-one, 6-fluoro-2,3-dihydro- Synonym
- 6-Fluoro-2,3-dihydro-4H-1-benzopyran-4-one Synonym
- 6-Fluoro-4-chromanone Synonym
- 6-Fluorochromanone Synonym
- 6-Fluoro-2,3-dihydrochromen-4-one Synonym
- 6-Fluoro-3,4-dihydro-2H-1-benzopyran-4-one Synonym
- 6-Fluorodihydrobenzopyran-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.15 g/mol | CAS Common Chemistry |
| 166.15099999999998 g/mol | RDKit | |
| 166.151 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.043007684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 166.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7FO2.
