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Molecule
Phenylseleninyl Benzeneseleninate
CAS: 17697-12-0 · C12H10O3Se2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17697-12-0
- Molecular Formula
- C12H10O3Se2
- Molecular Mass
- 360.13 g/mol
Identifiers
CAS Registry Number
17697-12-0
SMILES
O=[Se](O[Se](=O)c1ccccc1)c1ccccc1
InChI Key
FHPZOWOEILXXBD-UHFFFAOYSA-N
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
Names and Synonyms
- Phenylseleninyl Benzeneseleninate Synonym
- Benzeneseleninic acid, phenylseleninyl ester Synonym
- Benzeneseleninic acid, anhydride Synonym
- Benzeneseleninic anhydride Synonym
- Phenylseleninyl benzeneseleninate Synonym
- Diphenylseleninic anhydride Synonym
- Phenylseleninic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.13 g/mol | CAS Common Chemistry |
| 361.89603678 g/mol | RDKit | |
| 360.129 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.6547999999999995 | RDKit |
| 0.6548 | RDKit | |
| Molar Refractivity | 66.11800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 360.129 g/mol | RDKit |
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 = 360.13 g/mol. Edit any field — others recompute live.
