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Molecule
1,3-Bis(Diphenylphosphino)Propane
CAS: 6737-42-4 · C27H26P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6737-42-4
- Molecular Formula
- C27H26P2
- Molecular Mass
- 412.45 g/mol
Identifiers
CAS Registry Number
6737-42-4
SMILES
c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChI Key
LVEYOSJUKRVCCF-UHFFFAOYSA-N
InChI
InChI=1S/C27H26P2/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27/h1-12,14-21H,13,22-23H2
Names and Synonyms
- 1,3-Bis(Diphenylphosphino)Propane Synonym
- Phosphine, 1,1′-(1,3-propanediyl)bis[1,1-diphenyl- Synonym
- Phosphine, trimethylenebis[diphenyl- Synonym
- Phosphine, 1,3-propanediylbis[diphenyl- Synonym
- 1,1′-(1,3-Propanediyl)bis[1,1-diphenylphosphine] Synonym
- 1,3-Bis(diphenylphosphino)propane Synonym
- 1,3-Propanediylbis[diphenylphosphine] Synonym
- Trimethylenebis(diphenylphosphine) Synonym
- 1,3-DPPP Synonym
- 1,3-Bis(diphenylphosphine)propane Synonym
- 1,3-Propylenebis(diphenylphosphine) Synonym
- DPPP Synonym
- DPPP (phosphine derivative) Synonym
- NSC 193753 Synonym
- 1,3-Bis(diphenylphosphanyl)propane Synonym
- 3-Diphenylphosphanylpropyldiphenylphosphane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.45 g/mol | CAS Common Chemistry |
| 412.4530000000001 g/mol | RDKit | |
| 412.453 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Bis(diphenylphosphino)propane | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)P(C=2C=CC=CC2)CCCP(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C27H26P2/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27/h1-12,14-21H,13,22-23H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LVEYOSJUKRVCCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C | CAS Common Chemistry |
| Name | 1,3-Bis(diphenylphosphino)propane | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.642300000000004 | RDKit |
| 5.6423 | RDKit | |
| Molar Refractivity | 132.49499999999995 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 412.150974092 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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| 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 = 412.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H26P2.
