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Molecule
1-Fluoro-4-Phenoxybenzene
CAS: 330-84-7 · C12H9FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 330-84-7
- Molecular Formula
- C12H9FO
- Molecular Mass
- 188.20 g/mol
Identifiers
CAS Registry Number
330-84-7
SMILES
Fc1ccc(Oc2ccccc2)cc1
InChI Key
AODSTUBSNYVSSL-UHFFFAOYSA-N
InChI
InChI=1S/C12H9FO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
Names and Synonyms
- 1-Fluoro-4-Phenoxybenzene Systematic Name
- Benzene, 1-fluoro-4-phenoxy- Synonym
- Ether, p-fluorophenyl phenyl Synonym
- 1-Fluoro-4-phenoxybenzene Synonym
- p-Fluorophenyl phenyl ether Synonym
- 4-Fluorophenyl phenyl ether Synonym
- 4-Fluorodiphenyl ether Synonym
- NSC 51798 Synonym
- 4-Phenoxy-1-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.20 g/mol | CAS Common Chemistry |
| 188.20100000000002 g/mol | RDKit | |
| 188.201 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1523 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC=C(OC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9FO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=AODSTUBSNYVSSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-4-phenoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.618000000000002 | RDKit |
| 3.618 | RDKit | |
| Molar Refractivity | 52.916000000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.063743128 g/mol | RDKit |
| Boiling Point | 254-255 °C @ 740 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 188.20 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9FO.
