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Tris[3,5-Bis(Trifluoromethyl)Phenyl]Phosphine
CAS: 175136-62-6 | C24H9F18P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175136-62-6
Molecular Formula:
C24H9F18P
Molecular Mass:
670.27 g/mol
Names and Synonyms:
Tris[3,5-Bis(Trifluoromethyl)Phenyl]Phosphine
Phosphine, tris[3,5-bis(trifluoromethyl)phenyl]-
Tris[3,5-bis(trifluoromethyl)phenyl]phosphine
Identifiers:
SMILES:
FC(F)(F)c1cc(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChI:
InChI=1S/C24H9F18P/c25-19(26,27)10-1-11(20(28,29)30)5-16(4-10)43(17-6-12(21(31,32)33)2-13(7-17)22(34,35)36)18-8-14(23(37,38)39)3-15(9-18)24(40,41)42/h1-9H
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 | 670.27 g/mol | CAS Common Chemistry |
| 670.2740000000002 g/mol | RDKit | |
| 670.015444878 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)P(C=2C=C(C=C(C2)C(F)(F)F)C(F)(F)F)C=3C=C(C=C(C3)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C24H9F18P/c25-19(26,27)10-1-11(20(28,29)30)5-16(4-10)43(17-6-12(21(31,32)33)2-13(7-17)22(34,35)36)18-8-14(23(37,38)39)3-15(9-18)24(40,41)42/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=ITJHLZVYLDBFOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tris[3,5-bis(trifluoromethyl)phenyl]phosphine | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 9.557599999999997 | RDKit |
| Molar Refractivity | 115.16 | RDKit |
