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Molecule
Xantphos
CAS: 161265-03-8 · C39H32OP2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 161265-03-8
- Molecular Formula
- C39H32OP2
- Molecular Mass
- 578.63 g/mol
Identifiers
CAS Registry Number
161265-03-8
SMILES
CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21
InChI Key
CXNIUSPIQKWYAI-UHFFFAOYSA-N
InChI
InChI=1S/C39H32OP2/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-28H,1-2H3
Names and Synonyms
- Xantphos Synonym
- Phosphine, 1,1′-(9,9-dimethyl-9H-xanthene-4,5-diyl)bis[1,1-diphenyl- Synonym
- Phosphine, (9,9-dimethyl-9H-xanthene-4,5-diyl)bis[diphenyl- Synonym
- 1,1′-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[1,1-diphenylphosphine] Synonym
- Xantphos Synonym
- (9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[diphenylphosphine] Synonym
- 4,5-Bis(diphenylphosphino)-9,9-dimethylxanthene Synonym
- 9,9-Dimethyl-4,5-bis(diphenylphosphino)xanthene Synonym
- 4,5-Bis(diphenylphosphino)-9,9-dimethyl-9H-xanthene Synonym
- 9,9-Dimethyl-4,5-bis(diphenylphosphino)-9H-xanthene Synonym
- (9,9-dimethyl-9H-xanthene-4,5-diyl)bis(diphenylphosphane) Synonym
- (5-Diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane Synonym
- (9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(diphenylphosphine) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 578.63 g/mol | CAS Common Chemistry |
| 578.6320000000002 g/mol | RDKit | |
| 578.632 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Xantphos | CAS Common Chemistry |
| Canonical SMILES | O1C=2C(=CC=CC2C(C=3C=CC=C(C13)P(C=4C=CC=CC4)C=5C=CC=CC5)(C)C)P(C=6C=CC=CC6)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C39H32OP2/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-28H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CXNIUSPIQKWYAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C | CAS Common Chemistry |
| Name | 1,1′-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[1,1-diphenylphosphine] | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 7.634600000000009 | RDKit |
| 7.6346 | RDKit | |
| 7.86 | chempirical lib | |
| Molar Refractivity | 182.4979999999995 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 578.1928389039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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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 = 578.63 g/mol. Edit any field — others recompute live.
