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Molecule
1,2,4,5-Tetrafluoro-3-Methylbenzene
CAS: 5230-78-4 · C7H4F4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5230-78-4
- Molecular Formula
- C7H4F4
- Molecular Mass
- 164.10 g/mol
Identifiers
CAS Registry Number
5230-78-4
SMILES
Cc1c(F)c(F)cc(F)c1F
InChI Key
POMGTQLCZJZYAM-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F4/c1-3-6(10)4(8)2-5(9)7(3)11/h2H,1H3
Names and Synonyms
- 1,2,4,5-Tetrafluoro-3-Methylbenzene Systematic Name
- Benzene, 1,2,4,5-tetrafluoro-3-methyl- Synonym
- Toluene, 2,3,5,6-tetrafluoro- Synonym
- 1,2,4,5-Tetrafluoro-3-methylbenzene Synonym
- 2,3,5,6-Tetrafluorotoluene Synonym
- NSC 97004 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.10 g/mol | CAS Common Chemistry |
| 164.10099999999997 g/mol | RDKit | |
| 164.101 g/mol | RDKit | |
| Boiling Point | 125.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(F)C(F)=C(C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F4/c1-3-6(10)4(8)2-5(9)7(3)11/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=POMGTQLCZJZYAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,4,5-Tetrafluoro-3-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.5514200000000002 | RDKit |
| 2.5514 | RDKit | |
| Molar Refractivity | 31.011 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 164.024913008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 164.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F4.
