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Molecule
2-(4-Fluorophenyl)Oxirane
CAS: 18511-62-1 · C8H7FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18511-62-1
- Molecular Formula
- C8H7FO
- Molecular Mass
- 138.14 g/mol
Identifiers
CAS Registry Number
18511-62-1
SMILES
Fc1ccc(C2CO2)cc1
InChI Key
ICVNPQMUUHPPOK-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8H,5H2
Names and Synonyms
- 2-(4-Fluorophenyl)Oxirane Systematic Name
- Oxirane, 2-(4-fluorophenyl)- Synonym
- Benzene, 1-(epoxyethyl)-4-fluoro- Synonym
- Oxirane, (4-fluorophenyl)- Synonym
- 2-(4-Fluorophenyl)oxirane Synonym
- (p-Fluorophenyl)oxirane Synonym
- p-Fluorostyrene oxide Synonym
- 2-(p-Fluorophenyl)oxirane Synonym
- 4-Fluorostyrene oxide Synonym
- (±)-(4-Fluorophenyl)oxirane Synonym
- 4-Fluorophenylstyrene oxide Synonym
- 4-Fluorostyrene epoxide Synonym
- 4-Fluorophenyloxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.14 g/mol | CAS Common Chemistry |
| 138.141 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)C2OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ICVNPQMUUHPPOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(4-Fluorophenyl)oxirane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 1.897 | RDKit |
| 1.8 | chempirical lib | |
| Molar Refractivity | 35.093 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 138.048093064 g/mol | RDKit |
| Boiling Point | 63-64 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 138.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO.
