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Molecule
1,4-Bis(Diphenylphosphino)Butane
CAS: 7688-25-7 · C28H28P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7688-25-7
- Molecular Formula
- C28H28P2
- Molecular Mass
- 426.48 g/mol
Identifiers
CAS Registry Number
7688-25-7
SMILES
c1ccc(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChI Key
BCJVBDBJSMFBRW-UHFFFAOYSA-N
InChI
InChI=1S/C28H28P2/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22H,13-14,23-24H2
Names and Synonyms
- 1,4-Bis(Diphenylphosphino)Butane Synonym
- Phosphine, 1,1′-(1,4-butanediyl)bis[1,1-diphenyl- Synonym
- Phosphine, tetramethylenebis[diphenyl- Synonym
- Phosphine, 1,4-butanediylbis[diphenyl- Synonym
- 1,1′-(1,4-Butanediyl)bis[1,1-diphenylphosphine] Synonym
- Tetramethylenebis(diphenylphosphine) Synonym
- 1,4-Bis(diphenylphosphino)butane Synonym
- 1,4-Butanediylbis[diphenylphosphine] Synonym
- 1,4-Butylenebis(diphenylphosphine) Synonym
- DPPB (catalyst precursor) Synonym
- DPPB Synonym
- 1,4-Bis(diphenylphosphanyl)butane Synonym
- [4-(Diphenylphosphanyl)butyl]diphenylphosphane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.48 g/mol | CAS Common Chemistry |
| 426.48000000000013 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Bis(diphenylphosphino)butane | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)P(C=2C=CC=CC2)CCCCP(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H28P2/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22H,13-14,23-24H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BCJVBDBJSMFBRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | 1,4-Bis(diphenylphosphino)butane | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.032400000000005 | RDKit |
| 6.0324 | RDKit | |
| Molar Refractivity | 137.11199999999988 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 426.166624156 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 |
|---|
200 ppm
180
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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 = 426.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C28H28P2.
