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3-Fluoro-O-Xylene
CAS: 443-82-3 | C8H9F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
443-82-3
Molecular Formula:
C8H9F
Molecular Weight:
124.158 g/mol
Names and Synonyms:
3-Fluoro-O-Xylene
NSC 76081
2,3-Dimethylfluorobenzene
3-Fluoro-1,2-dimethylbenzene
6-Methyl-2-fluorotoluene
3-Fluoro-o-xylene
3-Fluoro-1,2-xylene
1-Fluoro-2,3-dimethylbenzene
o-Xylene, 3-fluoro-
Benzene, 1-fluoro-2,3-dimethyl-
Identifiers:
SMILES:
Cc1cccc(F)c1C
InChI:
InChI=1S/C8H9F/c1-6-4-3-5-8(9)7(6)2/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 | 124.16 g/mol | Legacy Database |
| cas-boiling-point | 148-152 °C None | Legacy Database |
| cas-canonical-smile | FC1=CC=CC(=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9F/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AWLDSXJCQWTJPC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Fluoro-o-xylene None | Legacy Database |
| LogP | 2.44254 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.158 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.068828508 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.874 | RDKit |
