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Molecule
Bis(4-Fluorophenyl)Phenylphosphine Oxide
CAS: 54300-32-2 · C18H13F2OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54300-32-2
- Molecular Formula
- C18H13F2OP
- Molecular Mass
- 314.27 g/mol
Identifiers
CAS Registry Number
54300-32-2
SMILES
O=P(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChI Key
AAYLOGMTTMROGA-UHFFFAOYSA-N
InChI
InChI=1S/C18H13F2OP/c19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H
Names and Synonyms
- Bis(4-Fluorophenyl)Phenylphosphine Oxide Common Name
- Phosphine oxide, bis(4-fluorophenyl)phenyl- Synonym
- Bis(4-fluorophenyl)phenylphosphine oxide Synonym
- 4,4′-Difluorotriphenylphosphine oxide Synonym
- 4,4′-Difluorodiphenyl phenylphosphine oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.27 g/mol | CAS Common Chemistry |
| 314.27099999999996 g/mol | RDKit | |
| 314.271 g/mol | RDKit | |
| Canonical SMILES | O=P(C=1C=CC=CC1)(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H13F2OP/c19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H | CAS Common Chemistry |
| InChI Key | InChIKey=AAYLOGMTTMROGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0.1 °C | CAS Common Chemistry |
| Name | Bis(4-fluorophenyl)phenylphosphine oxide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.6042000000000023 | RDKit |
| 3.6042 | RDKit | |
| Molar Refractivity | 85.75050000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 314.067208106 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
External Resources
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MW = 314.27 g/mol. Edit any field — others recompute live.
