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3-Fluorotoluene
CAS: 352-70-5 | C7H7F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
352-70-5
Molecular Formula:
C7H7F
Molecular Weight:
110.131 g/mol
Names and Synonyms:
3-Fluorotoluene
Benzene, 1-fluoro-3-methyl-
Toluene, m-fluoro-
1-Fluoro-3-methylbenzene
m-Fluorotoluene
3-Fluorotoluene
NSC 8860
Identifiers:
SMILES:
Cc1cccc(F)c1
InChI:
InChI=1S/C7H7F/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.131 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.053178444 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1341200000000002 | RDKit |
| molecular_mass | 110.13 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| cas-boiling-point | 115 °C None | Legacy Database |
| cas-canonical-smile | FC1=CC=CC(=C1)C None | Legacy Database |
| cas-density | 0.9972 g/cm3 @ Temp: 13.4 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H7F/c1-6-3-2-4-7(8)5-6/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BTQZKHUEUDPRST-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -87 °C None | Legacy Database |
| cas-name | 3-Fluorotoluene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.136999999999993 | RDKit |
