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Tricresyl Phosphate
CAS: 78-30-8 | C21H21O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-30-8
Molecular Formula:
C21H21O4P
Molecular Mass:
368.37 g/mol
Names and Synonyms:
Tricresyl Phosphate
Phosphoric acid, tris(2-methylphenyl) ester
Phosphoric acid, tri-o-tolyl ester
TOCP
Tri-o-cresyl phosphate
Tri-o-tolyl phosphate
TOTP
o-Cresyl phosphate
Tris(o-tolyl) phosphate
Phosflex 179C
Tris(o-methylphenyl) phosphate
TOKF
Tris(o-cresyl) phosphate
Tris(2-tolyl) phosphate
NSC 438
P(o-Tolyl)3
Tris(2-methylphenyl) phosphate
Identifiers:
SMILES:
Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C
InChI:
InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3
Key Properties
Boiling Point
410 °C
CAS Common Chemistry
Melting Point
11 °C
CAS Common Chemistry
Density
1.20 g/cm³
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 | 368.37 g/mol | CAS Common Chemistry |
| 368.36900000000014 g/mol | RDKit | |
| 368.117745782 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.1955 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tricresyl_phosphate | CAS Common Chemistry |
| Boiling Point | 410 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(OC=1C=CC=CC1C)(OC=2C=CC=CC2C)OC=3C=CC=CC3C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSMRWXYRXBRSND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11 °C | CAS Common Chemistry |
| Name | o-Cresyl phosphate | CAS Common Chemistry |
| Tricresyl 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 |
| LogP | 6.256760000000005 | RDKit |
| Molar Refractivity | 103.02750000000005 | RDKit |
