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Molecule
6-Fluoro-2-(Oxiran-2-Yl)Chroman
CAS: 99199-90-3 · C11H11FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99199-90-3
- Molecular Formula
- C11H11FO2
- Molecular Mass
- 194.20 g/mol
Identifiers
CAS Registry Number
99199-90-3
SMILES
Fc1ccc2c(c1)CCC(C1CO1)O2
InChI Key
GVZDIJGBXSDSEP-UHFFFAOYSA-N
InChI
InChI=1S/C11H11FO2/c12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2,4-5,10-11H,1,3,6H2
Names and Synonyms
- 6-Fluoro-2-(Oxiran-2-Yl)Chroman Systematic Name
- 2H-1-Benzopyran, 6-fluoro-3,4-dihydro-2-(2-oxiranyl)- Synonym
- 2H-1-Benzopyran, 6-fluoro-3,4-dihydro-2-oxiranyl- Synonym
- 6-Fluoro-3,4-dihydro-2-(2-oxiranyl)-2H-1-benzopyran Synonym
- 6-Fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran Synonym
- 6-Fluoro-2-(oxiranyl)-3,4-dihydro-1-benzopyran Synonym
- 6-Fluoro-2-(oxiran-2-yl)chroman Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.20 g/mol | CAS Common Chemistry |
| 194.20499999999998 g/mol | RDKit | |
| 194.205 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C2OC(CCC2=C1)C3OC3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11FO2/c12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2,4-5,10-11H,1,3,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GVZDIJGBXSDSEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Fluoro-2-(oxiran-2-yl)chroman | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 21.759999999999998 Ų | RDKit |
| 21.76 Ų | RDKit | |
| LogP | 1.9181 | RDKit |
| Molar Refractivity | 48.87700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 194.074307812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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 = 194.20 g/mol. Edit any field — others recompute live.
