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1,1′-[2,2,2-Trifluoro-1-(Trifluoromethyl)Ethylidene]Bis[4-Methylbenzene]
CAS: 1095-77-8 | C17H14F6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1095-77-8
Molecular Formula:
C17H14F6
Molecular Mass:
332.29 g/mol
Names and Synonyms:
1,1′-[2,2,2-Trifluoro-1-(Trifluoromethyl)Ethylidene]Bis[4-Methylbenzene]
Benzene, 1,1′-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis[4-methyl-
Propane, hexafluoro-2,2-di-p-tolyl-
Propane, 1,1,1,3,3,3-hexafluoro-2,2-di-p-tolyl-
1,1′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[4-methylbenzene]
2,2-Bis(p-tolyl)hexafluoropropane
2,2-Bis(4-methylphenyl)hexafluoropropane
1-[1,1,1,3,3,3-Hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene
Identifiers:
SMILES:
Cc1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1
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
Key Properties
Boiling Point
110-112 °C @ Press: 1.7 Torr
CAS Common Chemistry
Melting Point
80-81 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.29 g/mol | CAS Common Chemistry |
| 332.287 g/mol | RDKit | |
| 332.099969768 g/mol | RDKit | |
| Boiling Point | 110-112 °C @ Press: 1.7 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 75.24800000000002 | RDKit |
