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Molecule
Benzeneseleninic Acid
CAS: 6996-92-5 · C6H6O2Se
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6996-92-5
- Molecular Formula
- C6H6O2Se
- Molecular Mass
- 189.072 g/mol
Identifiers
CAS Registry Number
6996-92-5
SMILES
O=[Se](O)c1ccccc1
InChI Key
WIHKGDVGLJJAMC-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
Names and Synonyms
- Benzeneseleninic Acid Common Name
- Benzeneseleninic acid Synonym
- Phenylseleninic acid Synonym
- Benzeneselenic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=[Se](O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WIHKGDVGLJJAMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124.5 °C | CAS Common Chemistry |
| Name | Benzeneseleninic acid | CAS Common Chemistry |
| Molecular Mass | 189.072 g/mol | RDKit |
| 189.953300732 g/mol | RDKit | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | -0.19540000000000024 | RDKit |
| -0.1954 | RDKit | |
| Molar Refractivity | 34.7353 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.07 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 = 189.07 g/mol. Edit any field — others recompute live.
