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Molecule
1,1′-[(4S)-2,2,2′,2′-Tetrafluoro[4,4′-Bi-1,3-Benzodioxole]-5,5′-Diyl]Bis[1,1-Diphenylphosphine]
CAS: 503538-70-3 · C38H24F4O4P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 503538-70-3
- Molecular Formula
- C38H24F4O4P2
- Molecular Mass
- 682.55 g/mol
Identifiers
CAS Registry Number
503538-70-3
SMILES
FC1(F)Oc2ccc(P(c3ccccc3)c3ccccc3)c(-c3c(P(c4ccccc4)c4ccccc4)ccc4c3OC(F)(F)O4)c2O1
InChI Key
HGMLTMOEYCQDDR-UHFFFAOYSA-N
InChI
InChI=1S/C38H24F4O4P2/c39-37(40)43-29-21-23-31(47(25-13-5-1-6-14-25)26-15-7-2-8-16-26)33(35(29)45-37)34-32(24-22-30-36(34)46-38(41,42)44-30)48(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24H
Names and Synonyms
- 1,1′-[(4S)-2,2,2′,2′-Tetrafluoro[4,4′-Bi-1,3-Benzodioxole]-5,5′-Diyl]Bis[1,1-Diphenylphosphine] Synonym
- Phosphine, 1,1′-[(4S)-2,2,2′,2′-tetrafluoro[4,4′-bi-1,3-benzodioxole]-5,5′-diyl]bis[1,1-diphenyl- Synonym
- Phosphine, [(4S)-2,2,2′,2′-tetrafluoro[4,4′-bi-1,3-benzodioxole]-5,5′-diyl]bis[diphenyl- Synonym
- 1,1′-[(4S)-2,2,2′,2′-Tetrafluoro[4,4′-bi-1,3-benzodioxole]-5,5′-diyl]bis[1,1-diphenylphosphine] Synonym
- (S)-DIFLUORPHOS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 682.55 g/mol | CAS Common Chemistry |
| 682.5460000000003 g/mol | RDKit | |
| 682.546 g/mol | RDKit | |
| Canonical SMILES | FC1(F)OC2=CC=C(C(=C2O1)C=3C=4OC(F)(F)OC4C=CC3P(C=5C=CC=CC5)C=6C=CC=CC6)P(C=7C=CC=CC7)C=8C=CC=CC8 | CAS Common Chemistry |
| InChI | InChI=1S/C38H24F4O4P2/c39-37(40)43-29-21-23-31(47(25-13-5-1-6-14-25)26-15-7-2-8-16-26)33(35(29)45-37)34-32(24-22-30-36(34)46-38(41,42)44-30)48(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24H | CAS Common Chemistry |
| InChI Key | InChIKey=HGMLTMOEYCQDDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-[(4S)-2,2,2′,2′-Tetrafluoro[4,4′-bi-1,3-benzodioxole]-5,5′-diyl]bis[1,1-diphenylphosphine] | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 36.92 Ų | RDKit |
| LogP | 7.513000000000007 | RDKit |
| 7.513 | RDKit | |
| 7.51 | chempirical lib | |
| Molar Refractivity | 181.69599999999963 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 682.108595388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 682.55 g/mol. Edit any field — others recompute live.
