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Dioctyl Phenylphosphonate
CAS: 1754-47-8 | C22H39O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1754-47-8
Molecular Formula:
C22H39O3P
Molecular Mass:
382.53 g/mol
Names and Synonyms:
Dioctyl Phenylphosphonate
Phosphonic acid, P-phenyl-, dioctyl ester
Phosphonic acid, phenyl-, dioctyl ester
Dioctyl phenylphosphonate
Di-n-octyl phenylphosphonate
DOPP
NSC 3224
Identifiers:
SMILES:
CCCCCCCCOP(=O)(OCCCCCCCC)c1ccccc1
InChI:
InChI=1S/C22H39O3P/c1-3-5-7-9-11-16-20-24-26(23,22-18-14-13-15-19-22)25-21-17-12-10-8-6-4-2/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3
Key Properties
Boiling Point
207 °C
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 | 382.53 g/mol | CAS Common Chemistry |
| 382.52500000000015 g/mol | RDKit | |
| 382.263681738 g/mol | RDKit | |
| Boiling Point | 207 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(OCCCCCCCC)(OCCCCCCCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H39O3P/c1-3-5-7-9-11-16-20-24-26(23,22-18-14-13-15-19-22)25-21-17-12-10-8-6-4-2/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HAKMAMKAFTZXOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dioctyl phenylphosphonate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 7.259200000000008 | RDKit |
| Molar Refractivity | 112.33850000000007 | RDKit |
