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1,4-Bis(Diphenylphosphino)Butane
CAS: 7688-25-7 | C28H28P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7688-25-7
Molecular Formula:
C28H28P2
Molecular Mass:
426.48 g/mol
Names and Synonyms:
1,4-Bis(Diphenylphosphino)Butane
Phosphine, 1,1′-(1,4-butanediyl)bis[1,1-diphenyl-
Phosphine, tetramethylenebis[diphenyl-
Phosphine, 1,4-butanediylbis[diphenyl-
1,1′-(1,4-Butanediyl)bis[1,1-diphenylphosphine]
Tetramethylenebis(diphenylphosphine)
1,4-Bis(diphenylphosphino)butane
1,4-Butanediylbis[diphenylphosphine]
1,4-Butylenebis(diphenylphosphine)
DPPB (catalyst precursor)
DPPB
1,4-Bis(diphenylphosphanyl)butane
[4-(Diphenylphosphanyl)butyl]diphenylphosphane
Identifiers:
SMILES:
c1ccc(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
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
Key Properties
Melting Point
135-136 °C
CAS Common Chemistry
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 | 426.48 g/mol | CAS Common Chemistry |
| 426.48000000000013 g/mol | RDKit | |
| 426.166624156 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 |
| Molar Refractivity | 137.11199999999988 | RDKit |
