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Molecule
Segphos
CAS: 244261-66-3 · C38H28O4P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 244261-66-3
- Molecular Formula
- C38H28O4P2
- Molecular Mass
- 610.59 g/mol
Identifiers
CAS Registry Number
244261-66-3
SMILES
c1ccc(P(c2ccccc2)c2ccc3c(c2-c2c(P(c4ccccc4)c4ccccc4)ccc4c2OCO4)OCO3)cc1
InChI Key
RZZDRSHFIVOQAF-UHFFFAOYSA-N
InChI
InChI=1S/C38H28O4P2/c1-5-13-27(14-6-1)43(28-15-7-2-8-16-28)33-23-21-31-37(41-25-39-31)35(33)36-34(24-22-32-38(36)42-26-40-32)44(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,25-26H2
Names and Synonyms
- Segphos Synonym
- Phosphine, 1,1′-[(4R)-[4,4′-bi-1,3-benzodioxole]-5,5′-diyl]bis[1,1-diphenyl- Synonym
- Phosphine, [(4R)-[4,4′-bi-1,3-benzodioxole]-5,5′-diyl]bis[diphenyl- Synonym
- 1,1′-[(4R)-[4,4′-Bi-1,3-benzodioxole]-5,5′-diyl]bis[1,1-diphenylphosphine] Synonym
- (R)-(+)-SEGPHOS Synonym
- (R)-SEGPHOS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 610.59 g/mol | CAS Common Chemistry |
| 610.5860000000001 g/mol | RDKit | |
| 610.586 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/SEGPHOS | CAS Common Chemistry |
| Canonical SMILES | O1C2=CC=C(C(=C2OC1)C=3C=4OCOC4C=CC3P(C=5C=CC=CC5)C=6C=CC=CC6)P(C=7C=CC=CC7)C=8C=CC=CC8 | CAS Common Chemistry |
| InChI | InChI=1S/C38H28O4P2/c1-5-13-27(14-6-1)43(28-15-7-2-8-16-28)33-23-21-31-37(41-25-39-31)35(33)36-34(24-22-32-38(36)42-26-40-32)44(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,25-26H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RZZDRSHFIVOQAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-[(4R)-[4,4′-Bi-1,3-benzodioxole]-5,5′-diyl]bis[1,1-diphenylphosphine] | CAS Common Chemistry |
| Heavy Atom Count | 44 | 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 | 6.327400000000008 | RDKit |
| 6.3274 | RDKit | |
| 6.35 | chempirical lib | |
| Molar Refractivity | 181.53599999999952 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 610.146282636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 610.59 g/mol. Edit any field — others recompute live.
