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2-(4-Fluorophenyl)Oxirane
CAS: 18511-62-1 | C8H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18511-62-1
Molecular Formula:
C8H7FO
Molecular Weight:
138.141 g/mol
Names and Synonyms:
2-(4-Fluorophenyl)Oxirane
4-Fluorophenyloxirane
4-Fluorostyrene epoxide
4-Fluorophenylstyrene oxide
(±)-(4-Fluorophenyl)oxirane
4-Fluorostyrene oxide
2-(p-Fluorophenyl)oxirane
p-Fluorostyrene oxide
(p-Fluorophenyl)oxirane
2-(4-Fluorophenyl)oxirane
Oxirane, (4-fluorophenyl)-
Benzene, 1-(epoxyethyl)-4-fluoro-
Oxirane, 2-(4-fluorophenyl)-
Identifiers:
SMILES:
Fc1ccc(C2CO2)cc1
InChI:
InChI=1S/C8H7FO/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8H,5H2
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 | 138.14 g/mol | Legacy Database |
| cas-boiling-point | 63-64 °C @ Press: 0.5 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC=C(C=C1)C2OC2 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7FO/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ICVNPQMUUHPPOK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(4-Fluorophenyl)oxirane None | Legacy Database |
| LogP | 1.897 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.141 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.048093064 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.093 | RDKit |
