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Molecule
1,2,4-Trifluorobenzene
CAS: 367-23-7 · C6H3F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 367-23-7
- Molecular Formula
- C6H3F3
- Molecular Mass
- 132.08 g/mol
Identifiers
CAS Registry Number
367-23-7
SMILES
Fc1ccc(F)c(F)c1
InChI Key
PEBWOGPSYUIOBP-UHFFFAOYSA-N
InChI
InChI=1S/C6H3F3/c7-4-1-2-5(8)6(9)3-4/h1-3H
Names and Synonyms
- 1,2,4-Trifluorobenzene Systematic Name
- Benzene, 1,2,4-trifluoro- Synonym
- 1,2,4-Trifluorobenzene Synonym
- 1,3,4-Trifluorobenzene Synonym
- 1,2,5-Trifluorobenzene Synonym
- NSC 10263 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.08 g/mol | CAS Common Chemistry |
| 132.08400000000003 g/mol | RDKit | |
| 132.084 g/mol | RDKit | |
| Boiling Point | 90 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F3/c7-4-1-2-5(8)6(9)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=PEBWOGPSYUIOBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,4-Trifluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.1039 | RDKit |
| 2.14 | chempirical lib | |
| Molar Refractivity | 26.316 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 132.018684756 g/mol | RDKit |
| Density | 1.28-1.32 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 132.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3F3.
