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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
Names and Synonyms:
6-Fluoro-2-(Oxiran-2-Yl)Chroman
2H-1-Benzopyran, 6-fluoro-3,4-dihydro-2-(2-oxiranyl)-
2H-1-Benzopyran, 6-fluoro-3,4-dihydro-2-oxiranyl-
6-Fluoro-3,4-dihydro-2-(2-oxiranyl)-2H-1-benzopyran
6-Fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran
6-Fluoro-2-(oxiranyl)-3,4-dihydro-1-benzopyran
6-Fluoro-2-(oxiran-2-yl)chroman
Identifiers:
SMILES:
Fc1ccc2c(c1)CCC(C1CO1)O2
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
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 | 194.20 g/mol | CAS Common Chemistry |
| 194.20499999999998 g/mol | RDKit | |
| 194.074307812 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 |
| LogP | 1.9181 | RDKit |
| Molar Refractivity | 48.87700000000003 | RDKit |
