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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
Names and Synonyms:
1-Fluoro-4-Phenoxybenzene
Benzene, 1-fluoro-4-phenoxy-
Ether, p-fluorophenyl phenyl
1-Fluoro-4-phenoxybenzene
p-Fluorophenyl phenyl ether
4-Fluorophenyl phenyl ether
4-Fluorodiphenyl ether
NSC 51798
4-Phenoxy-1-fluorobenzene
Identifiers:
SMILES:
Fc1ccc(Oc2ccccc2)cc1
InChI:
InChI=1S/C12H9FO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
Key Properties
Boiling Point
254-255 °C @ Press: 740 Torr
CAS Common Chemistry
Density
1.15 g/cm³
CAS Common Chemistry
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 | 188.20 g/mol | CAS Common Chemistry |
| 188.20100000000002 g/mol | RDKit | |
| 188.063743128 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1523 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 254-255 °C @ Press: 740 Torr | 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 |
| Molar Refractivity | 52.916000000000025 | RDKit |
