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1,2,5-Trifluoro-3-Methylbenzene
CAS: 132992-29-1 | C7H5F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132992-29-1
Molecular Formula:
C7H5F3
Molecular Weight:
146.111 g/mol
Names and Synonyms:
1,2,5-Trifluoro-3-Methylbenzene
Benzene, 1,2,5-trifluoro-3-methyl-
1,2,5-Trifluoro-3-methylbenzene
2,3,5-Trifluorotoluene
Identifiers:
SMILES:
Cc1cc(F)cc(F)c1F
InChI:
InChI=1S/C7H5F3/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 146.111 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.03433482 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 2.4123200000000002 | RDKit |
| molecular_mass | 146.11 g/mol | Legacy Database |
| cas-inchi | InChI=1S/C7H5F3/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZQWBCGBMUFLFPC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,2,5-Trifluoro-3-methylbenzene None | Legacy Database |
| cas-canonical-smile | FC=1C=C(F)C(F)=C(C1)C None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.052999999999997 | RDKit |
