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Molecule
1,1′-[2,2,2-Trifluoro-1-(Trifluoromethyl)Ethylidene]Bis[4-Methylbenzene]
CAS: 1095-77-8 · C17H14F6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1095-77-8
- Molecular Formula
- C17H14F6
- Molecular Mass
- 332.29 g/mol
Identifiers
CAS Registry Number
1095-77-8
SMILES
Cc1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChI Key
OWEIAGSMFHSSES-UHFFFAOYSA-N
InChI
InChI=1S/C17H14F6/c1-11-3-7-13(8-4-11)15(16(18,19)20,17(21,22)23)14-9-5-12(2)6-10-14/h3-10H,1-2H3
Names and Synonyms
- 1,1′-[2,2,2-Trifluoro-1-(Trifluoromethyl)Ethylidene]Bis[4-Methylbenzene] Synonym
- Benzene, 1,1′-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis[4-methyl- Synonym
- Propane, hexafluoro-2,2-di-p-tolyl- Synonym
- Propane, 1,1,1,3,3,3-hexafluoro-2,2-di-p-tolyl- Synonym
- 1,1′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[4-methylbenzene] Synonym
- 2,2-Bis(p-tolyl)hexafluoropropane Synonym
- 2,2-Bis(4-methylphenyl)hexafluoropropane Synonym
- 1-[1,1,1,3,3,3-Hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.29 g/mol | CAS Common Chemistry |
| 332.287 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(C1=CC=C(C=C1)C)(C2=CC=C(C=C2)C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C17H14F6/c1-11-3-7-13(8-4-11)15(16(18,19)20,17(21,22)23)14-9-5-12(2)6-10-14/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWEIAGSMFHSSES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | 1,1′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[4-methylbenzene] | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.714140000000002 | RDKit |
| 5.7141 | RDKit | |
| 5.98 | chempirical lib | |
| Molar Refractivity | 75.24800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 332.099969768 g/mol | RDKit |
| Boiling Point | 110-112 °C @ 1.7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 332.29 g/mol. Edit any field — others recompute live.
