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Molecule
Bis(2,3,4,5,6-Pentafluorophenyl)Phenylphosphine
CAS: 5074-71-5 · C18H5F10P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5074-71-5
- Molecular Formula
- C18H5F10P
- Molecular Mass
- 442.19 g/mol
Identifiers
CAS Registry Number
5074-71-5
SMILES
Fc1c(F)c(F)c(P(c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChI Key
OYNXPGGNQMSMTR-UHFFFAOYSA-N
InChI
InChI=1S/C18H5F10P/c19-7-9(21)13(25)17(14(26)10(7)22)29(6-4-2-1-3-5-6)18-15(27)11(23)8(20)12(24)16(18)28/h1-5H
Names and Synonyms
- Bis(2,3,4,5,6-Pentafluorophenyl)Phenylphosphine Synonym
- Phosphine, bis(2,3,4,5,6-pentafluorophenyl)phenyl- Synonym
- Phosphine, bis(pentafluorophenyl)phenyl- Synonym
- Bis(2,3,4,5,6-pentafluorophenyl)phenylphosphine Synonym
- Bis(pentafluorophenyl)phenylphosphine Synonym
- (Decafluorodiphenyl)phenylphosphine Synonym
- Phenylbis(pentafluorophenyl)phosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.19 g/mol | CAS Common Chemistry |
| 442.1920000000001 g/mol | RDKit | |
| 442.192 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)P(C=2C=CC=CC2)C=3C(F)=C(F)C(F)=C(F)C3F | CAS Common Chemistry |
| InChI | InChI=1S/C18H5F10P/c19-7-9(21)13(25)17(14(26)10(7)22)29(6-4-2-1-3-5-6)18-15(27)11(23)8(20)12(24)16(18)28/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=OYNXPGGNQMSMTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | Bis(2,3,4,5,6-pentafluorophenyl)phenylphosphine | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 4.835800000000001 | RDKit |
| 4.8358 | RDKit | |
| Molar Refractivity | 84.72800000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 441.99691899000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 442.19 g/mol. Edit any field — others recompute live.
