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Molecule
1,2,5-Trifluoro-3-Methylbenzene
CAS: 132992-29-1 · C7H5F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132992-29-1
- Molecular Formula
- C7H5F3
- Molecular Mass
- 146.11 g/mol
Identifiers
CAS Registry Number
132992-29-1
SMILES
Cc1cc(F)cc(F)c1F
InChI Key
ZQWBCGBMUFLFPC-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,1H3
Names and Synonyms
- 1,2,5-Trifluoro-3-Methylbenzene Synonym
- Benzene, 1,2,5-trifluoro-3-methyl- Synonym
- 1,2,5-Trifluoro-3-methylbenzene Synonym
- 2,3,5-Trifluorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.11 g/mol | CAS Common Chemistry |
| 146.111 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(F)C(F)=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQWBCGBMUFLFPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,5-Trifluoro-3-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4123200000000002 | RDKit |
| 2.4123 | RDKit | |
| 2.53 | chempirical lib | |
| Molar Refractivity | 31.052999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 146.03433482 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 146.11 g/mol. Edit any field — others recompute live.
