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Molecule
Phosphorous Acid, Tris(2-Methylphenyl) Ester
CAS: 2622-08-4 · C21H21O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2622-08-4
- Molecular Formula
- C21H21O3P
- Molecular Mass
- 352.37 g/mol
Identifiers
CAS Registry Number
2622-08-4
SMILES
Cc1ccccc1OP(Oc1ccccc1C)Oc1ccccc1C
InChI Key
BKHZQJRTFNFCTG-UHFFFAOYSA-N
InChI
InChI=1S/C21H21O3P/c1-16-10-4-7-13-19(16)22-25(23-20-14-8-5-11-17(20)2)24-21-15-9-6-12-18(21)3/h4-15H,1-3H3
Names and Synonyms
- Phosphorous Acid, Tris(2-Methylphenyl) Ester Synonym
- Phosphorous acid, tris(2-methylphenyl) ester Synonym
- Phosphorous acid, tri-o-tolyl ester Synonym
- o-Tolyl phosphite ((C7H7O)3P) Synonym
- o-Tolyl phosphite Synonym
- Tri-o-cresyl phosphite Synonym
- Tris(o-tolyloxy)phosphine Synonym
- Tris(2-methylphenyl) phosphite Synonym
- Tri-o-tolyl phosphite Synonym
- Tris(o-methylphenyl) phosphite Synonym
- Tris(2-methylphenoxy)phosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.37 g/mol | CAS Common Chemistry |
| 352.3700000000001 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1423 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O(C=1C=CC=CC1C)P(OC=2C=CC=CC2C)OC=3C=CC=CC3C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21O3P/c1-16-10-4-7-13-19(16)22-25(23-20-14-8-5-11-17(20)2)24-21-15-9-6-12-18(21)3/h4-15H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKHZQJRTFNFCTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphorous acid, tris(2-methylphenyl) ester | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 6.3755600000000054 | RDKit |
| 6.3756 | RDKit | |
| Molar Refractivity | 102.34100000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 352.122831162 g/mol | RDKit |
| Boiling Point | 248 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 352.37 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H21O3P.
