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Molecule
3,5-Bis(Trifluoromethyl)Benzene
CAS: 402-31-3 · C8H4F6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 402-31-3
- Molecular Formula
- C8H4F6
- Molecular Mass
- 214.11 g/mol
Identifiers
CAS Registry Number
402-31-3
SMILES
FC(F)(F)c1cccc(C(F)(F)F)c1
InChI Key
SJBBXFLOLUTGCW-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Benzene Synonym
- Benzene, 1,3-bis(trifluoromethyl)- Synonym
- m-Xylene, α,α,α,α′,α′,α′-hexafluoro- Synonym
- 1,3-Bis(trifluoromethyl)benzene Synonym
- 3-(Trifluoromethyl)benzotrifluoride Synonym
- α,α,α,α′,α′,α′-Hexafluoro-m-xylene Synonym
- m-Bis(trifluoromethyl)benzene Synonym
- m-(Trifluoromethyl)benzotrifluoride Synonym
- 1,3-Di(trifluoromethyl)benzene Synonym
- SRS 500 Synonym
- 3,5-Bis(trifluoromethyl)benzene Synonym
- NSC 10342 Synonym
- H 0585 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.11 g/mol | CAS Common Chemistry |
| 214.10799999999995 g/mol | RDKit | |
| 214.108 g/mol | RDKit | |
| Boiling Point | 116 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SJBBXFLOLUTGCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.7242000000000006 | RDKit |
| 3.7242 | RDKit | |
| 3.78 | chempirical lib | |
| Molar Refractivity | 36.44600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 214.021719448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 214.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4F6.
