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1-Fluoro-4-Methoxy-2-Methylbenzene
CAS: 2338-54-7 | C8H9FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2338-54-7
Molecular Formula:
C8H9FO
Molecular Weight:
140.157 g/mol
Names and Synonyms:
1-Fluoro-4-Methoxy-2-Methylbenzene
Benzene, 1-fluoro-4-methoxy-2-methyl-
Anisole, 4-fluoro-3-methyl-
1-Fluoro-4-methoxy-2-methylbenzene
2-Fluoro-5-methoxytoluene
4-Fluoro-3-methylanisole
Identifiers:
SMILES:
COc1ccc(F)c(C)c1
InChI:
InChI=1S/C8H9FO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.16 g/mol | Legacy Database |
| cas-boiling-point | 174-175 °C @ Press: 762 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC=C(OC)C=C1C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9FO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XZBXPBDJLUJLEU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Fluoro-4-methoxy-2-methylbenzene None | Legacy Database |
| LogP | 2.1427199999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.157 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.063743128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.68900000000001 | RDKit |
