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1-Ethyl-4-Fluorobenzene
CAS: 459-47-2 | C8H9F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
459-47-2
Molecular Formula:
C8H9F
Molecular Mass:
124.16 g/mol
Names and Synonyms:
1-Ethyl-4-Fluorobenzene
Benzene, 1-ethyl-4-fluoro-
1-Ethyl-4-fluorobenzene
p-Fluoroethylbenzene
4-Fluoroethylbenzene
4-Ethylfluorobenzene
1-Fluoro-4-ethylbenzene
Identifiers:
SMILES:
CCc1ccc(F)cc1
InChI:
InChI=1S/C8H9F/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3
Key Properties
Boiling Point
141 °C
CAS Common Chemistry
Density
0.99 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 | 124.16 g/mol | CAS Common Chemistry |
| 124.15799999999997 g/mol | RDKit | |
| 124.068828508 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.994 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 141 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9F/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLDNWXVISIXWKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethyl-4-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3881000000000006 | RDKit |
| Molar Refractivity | 35.778000000000006 | RDKit |
