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Molecule
Tri-P-Cresyl Phosphate
CAS: 78-32-0 · C21H21O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78-32-0
- Molecular Formula
- C21H21O4P
- Molecular Mass
- 368.37 g/mol
Identifiers
CAS Registry Number
78-32-0
SMILES
Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChI Key
BOSMZFBHAYFUBJ-UHFFFAOYSA-N
InChI
InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
Names and Synonyms
- Tri-P-Cresyl Phosphate Common Name
- Phosphoric acid, tris(4-methylphenyl) ester Synonym
- Phosphoric acid, tri-p-tolyl ester Synonym
- p-Tolyl phosphate (C7H7O)3PO Synonym
- Tri-p-cresyl phosphate Synonym
- Tri-p-tolyl phosphate Synonym
- Tris(p-methylphenyl) phosphate Synonym
- Tris(p-cresyl) phosphate Synonym
- Tris(4-methylphenyl) phosphate Synonym
- NSC 2181 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.37 g/mol | CAS Common Chemistry |
| 368.3690000000001 g/mol | RDKit | |
| 368.369 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.247 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=P(OC1=CC=C(C=C1)C)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BOSMZFBHAYFUBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | Tri-p-cresyl phosphate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 6.256760000000005 | RDKit |
| 6.2568 | RDKit | |
| Molar Refractivity | 103.02750000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 368.11774578200004 g/mol | RDKit |
| Boiling Point | 244 °C @ 3.5 Torr | CAS Common Chemistry |
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
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.
External Resources
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MW = 368.37 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
