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Molecule
Tris(4-Chlorophenyl)Phosphine
CAS: 1159-54-2 · C18H12Cl3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1159-54-2
- Molecular Formula
- C18H12Cl3P
- Molecular Mass
- 365.63 g/mol
Identifiers
CAS Registry Number
1159-54-2
SMILES
Clc1ccc(P(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChI Key
IQKSLJOIKWOGIZ-UHFFFAOYSA-N
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
Names and Synonyms
- Tris(4-Chlorophenyl)Phosphine Common Name
- Tris(p-chlorophenyl)phosphine Synonym
- Tri(p-chlorophenyl)phosphine Synonym
- Tri(4-chlorophenyl)phosphine Synonym
- NSC 136459 Synonym
- Phosphine, tris(4-chlorophenyl)- Synonym
- Phosphine, tris(p-chlorophenyl)- Synonym
- Tris(4-chlorophenyl)phosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.63 g/mol | CAS Common Chemistry |
| 365.62700000000007 g/mol | RDKit | |
| 365.627 g/mol | RDKit | |
| 365.618 g/mol | chempirical lib | |
| 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 |
| 5.405 | RDKit | |
| 5.43 | chempirical lib | |
| Molar Refractivity | 100.17800000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 363.974220054 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 365.63 g/mol. Edit any field — others recompute live.
