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Tris(Pentafluorophenyl)Phosphine
CAS: 1259-35-4 | C18F15P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1259-35-4
Molecular Formula:
C18F15P
Molecular Mass:
532.14 g/mol
Names and Synonyms:
Tris(Pentafluorophenyl)Phosphine
Phosphine, tris(2,3,4,5,6-pentafluorophenyl)-
Phosphine, tris(pentafluorophenyl)-
Tris(2,3,4,5,6-pentafluorophenyl)phosphine
Tris(pentafluorophenyl)phosphine
MLO 74-62
Tris(perfluorophenyl)phosphine
Identifiers:
SMILES:
Fc1c(F)c(F)c(P(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChI:
InChI=1S/C18F15P/c19-1-4(22)10(28)16(11(29)5(1)23)34(17-12(30)6(24)2(20)7(25)13(17)31)18-14(32)8(26)3(21)9(27)15(18)33
Key Properties
Melting Point
114-115 °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 | 532.14 g/mol | CAS Common Chemistry |
| 532.1420000000002 g/mol | RDKit | |
| 531.94980993 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)P(C=2C(F)=C(F)C(F)=C(F)C2F)C=3C(F)=C(F)C(F)=C(F)C3F | CAS Common Chemistry |
| InChI | InChI=1S/C18F15P/c19-1-4(22)10(28)16(11(29)5(1)23)34(17-12(30)6(24)2(20)7(25)13(17)31)18-14(32)8(26)3(21)9(27)15(18)33 | CAS Common Chemistry |
| InChI Key | InChIKey=FQLSDFNKTNBQLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | Tris(pentafluorophenyl)phosphine | CAS Common Chemistry |
| Heavy Atom Count | 34 | 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 | 5.531300000000001 | RDKit |
| Molar Refractivity | 84.51800000000001 | RDKit |
