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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
Loading 3D structure...
Basic Information
CAS Registry Number:
503538-70-3
Molecular Formula:
C38H24F4O4P2
Molecular Mass:
682.55 g/mol
Names and Synonyms:
1,1′-[(4S)-2,2,2′,2′-Tetrafluoro[4,4′-Bi-1,3-Benzodioxole]-5,5′-Diyl]Bis[1,1-Diphenylphosphine]
Phosphine, 1,1′-[(4S)-2,2,2′,2′-tetrafluoro[4,4′-bi-1,3-benzodioxole]-5,5′-diyl]bis[1,1-diphenyl-
Phosphine, [(4S)-2,2,2′,2′-tetrafluoro[4,4′-bi-1,3-benzodioxole]-5,5′-diyl]bis[diphenyl-
1,1′-[(4S)-2,2,2′,2′-Tetrafluoro[4,4′-bi-1,3-benzodioxole]-5,5′-diyl]bis[1,1-diphenylphosphine]
(S)-DIFLUORPHOS
Identifiers:
SMILES:
FC1(F)Oc2ccc(P(c3ccccc3)c3ccccc3)c(-c3c(P(c4ccccc4)c4ccccc4)ccc4c3OC(F)(F)O4)c2O1
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
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 | 682.55 g/mol | CAS Common Chemistry |
| 682.5460000000003 g/mol | RDKit | |
| 682.108595388 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 |
| Molar Refractivity | 181.69599999999963 | RDKit |
