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Tris(4-Chlorophenyl)Phosphine
CAS: 1159-54-2 | C18H12Cl3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1159-54-2
Molecular Formula:
C18H12Cl3P
Molecular Mass:
365.63 g/mol
Names and Synonyms:
Tris(4-Chlorophenyl)Phosphine
Tris(p-chlorophenyl)phosphine
Tri(p-chlorophenyl)phosphine
Tri(4-chlorophenyl)phosphine
NSC 136459
Phosphine, tris(4-chlorophenyl)-
Phosphine, tris(p-chlorophenyl)-
Tris(4-chlorophenyl)phosphine
Identifiers:
SMILES:
Clc1ccc(P(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChI:
InChI=1S/C18H12Cl3P/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H
Key Properties
Melting Point
103 °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 | 365.63 g/mol | CAS Common Chemistry |
| 365.62700000000007 g/mol | RDKit | |
| 363.974220054 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1)P(C2=CC=C(Cl)C=C2)C3=CC=C(Cl)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H12Cl3P/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=IQKSLJOIKWOGIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | Tris(4-chlorophenyl)phosphine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.405000000000004 | RDKit |
| Molar Refractivity | 100.17800000000001 | RDKit |
