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Tris(2-Thienyl)Phosphine
CAS: 24171-89-9 | C12H9PS3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24171-89-9
Molecular Formula:
C12H9PS3
Molecular Mass:
280.38 g/mol
Names and Synonyms:
Tris(2-Thienyl)Phosphine
Phosphine, tri-2-thienyl-
Tri-2-thienylphosphine
Tris(2-thienyl)phosphine
Identifiers:
SMILES:
c1csc(P(c2cccs2)c2cccs2)c1
InChI:
InChI=1S/C12H9PS3/c1-4-10(14-7-1)13(11-5-2-8-15-11)12-6-3-9-16-12/h1-9H
Key Properties
Boiling Point
178-179 °C @ Press: 0.02 Torr
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 | 280.38 g/mol | CAS Common Chemistry |
| 280.379 g/mol | RDKit | |
| 279.960399918 g/mol | RDKit | |
| 546.86 g/mol | chempirical lib | |
| Boiling Point | 178-179 °C @ Press: 0.02 Torr | CAS Common Chemistry |
| Canonical SMILES | S1C=CC=C1P(C=2SC=CC2)C=3SC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9PS3/c1-4-10(14-7-1)13(11-5-2-8-15-11)12-6-3-9-16-12/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=KUCPTMZJPDVWJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tris(2-thienyl)phosphine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| 13 | chempirical lib | |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 0 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| 13.59 Ų | chempirical lib | |
| LogP | 3.6293000000000015 | RDKit |
| 3.6293 | RDKit | |
| 2.36 | chempirical lib | |
| Molar Refractivity | 78.77900000000002 | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| 0.33 | chempirical lib |
