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4-Fluoroanisole
CAS: 459-60-9 | C7H7FO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
459-60-9
Molecular Formula:
C7H7FO
Molecular Mass:
126.13 g/mol
Names and Synonyms:
4-Fluoroanisole
Benzene, 1-fluoro-4-methoxy-
Anisole, p-fluoro-
1-Fluoro-4-methoxybenzene
4-Fluoroanisole
p-Methoxyfluorobenzene
p-Fluoroanisole
p-Fluoromethoxybenzene
p-Fluorophenyl methyl ether
4-Fluoromethoxybenzene
4-Fluoro-1-methoxybenzene
4-Fluorophenyl methyl ether
4-Methoxyfluorobenzene
4-Methoxyphenyl fluoride
NSC 4672
Identifiers:
SMILES:
COc1ccc(F)cc1
InChI:
InChI=1S/C7H7FO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
Key Properties
Boiling Point
157 °C
CAS Common Chemistry
Melting Point
-45 °C
CAS Common Chemistry
Density
1.11 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 | 126.13 g/mol | CAS Common Chemistry |
| 126.12999999999998 g/mol | RDKit | |
| 126.048093064 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1109 g/cm3 @ Temp: 25.00 °C | CAS Common Chemistry | |
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIPWUFMFHBIKQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45 °C | CAS Common Chemistry |
| Name | 4-Fluoroanisole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.8343 | RDKit |
| Molar Refractivity | 32.952 | RDKit |
