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Molecule
Phenol, 4-Isocyanato-, 1,1′,1′′-Phosphorothioate
CAS: 4151-51-3 · C21H12N3O6PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4151-51-3
- Molecular Formula
- C21H12N3O6PS
- Molecular Mass
- 465.38 g/mol
Identifiers
CAS Registry Number
4151-51-3
SMILES
O=C=Nc1ccc(OP(=S)(Oc2ccc(N=C=O)cc2)Oc2ccc(N=C=O)cc2)cc1
InChI Key
KGLSETWPYVUTQX-UHFFFAOYSA-N
InChI
InChI=1S/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H
Names and Synonyms
- Phenol, 4-Isocyanato-, 1,1′,1′′-Phosphorothioate Systematic Name
- Phenol, 4-isocyanato-, 1,1′,1′′-phosphorothioate Synonym
- Isocyanic acid, p-hydroxyphenyl ester, phosphorothioate (3:1) (ester) Synonym
- Phosphorothioic acid, O,O,O-tris(p-isocyanatophenyl) ester Synonym
- Phenol, 4-isocyanato-, phosphorothioate (3:1) (ester) Synonym
- Phenol, p-isocyanato-, phosphorothioate (3:1) (ester) Synonym
- Tris(p-isocyanatophenyl) monosulfophosphate Synonym
- Thiophosphoric acid tris(p-isocyanatophenyl ester) Synonym
- Tris(4-isocyanatophenyl) thiophosphate Synonym
- Tris(p-isocyanatophenyl) thiophosphate Synonym
- Tri(4-phenyl isocyanate) thiophosphate Synonym
- JQ 4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 465.38 g/mol | CAS Common Chemistry |
| 465.38300000000015 g/mol | RDKit | |
| 465.383 g/mol | RDKit | |
| 465.376 g/mol | chempirical lib | |
| Canonical SMILES | O=C=NC1=CC=C(OP(=S)(OC2=CC=C(N=C=O)C=C2)OC3=CC=C(N=C=O)C=C3)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=KGLSETWPYVUTQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-86 °C | CAS Common Chemistry |
| Name | Phenol, 4-isocyanato-, 1,1′,1′′-phosphorothioate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 115.97999999999999 Ų | RDKit |
| 115.98 Ų | RDKit | |
| LogP | 5.349800000000004 | RDKit |
| 5.3498 | RDKit | |
| Molar Refractivity | 118.83949999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 465.0184427339999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 465.38 g/mol. Edit any field — others recompute live.
