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Phenylseleninyl Benzeneseleninate
CAS: 17697-12-0 | C12H10O3Se2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17697-12-0
Molecular Formula:
C12H10O3Se2
Molecular Mass:
360.13 g/mol
Names and Synonyms:
Phenylseleninyl Benzeneseleninate
Benzeneseleninic acid, phenylseleninyl ester
Benzeneseleninic acid, anhydride
Benzeneseleninic anhydride
Phenylseleninyl benzeneseleninate
Diphenylseleninic anhydride
Phenylseleninic anhydride
Identifiers:
SMILES:
O=[Se](O[Se](=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C12H10O3Se2/c13-16(11-7-3-1-4-8-11)15-17(14)12-9-5-2-6-10-12/h1-10H
Key Properties
Melting Point
165 °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 | 360.13 g/mol | CAS Common Chemistry |
| 360.129 g/mol | RDKit | |
| 361.89603678 g/mol | RDKit | |
| Canonical SMILES | O=[Se](O[Se](=O)C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O3Se2/c13-16(11-7-3-1-4-8-11)15-17(14)12-9-5-2-6-10-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=FHPZOWOEILXXBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | Phenylseleninyl benzeneseleninate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.6547999999999995 | RDKit |
| Molar Refractivity | 66.11800000000002 | RDKit |
