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Benzeneselenol
CAS: 645-96-5 | C6H6Se
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
645-96-5
Molecular Formula:
C6H6Se
Molecular Mass:
157.07 g/mol
Names and Synonyms:
Benzeneselenol
Benzeneselenol
Benzene, selenyl-
Phenol, seleno-
Phenyl selenol
Phenyl selenomercaptan
Selenophenol
Identifiers:
SMILES:
[SeH]c1ccccc1
InChI:
InChI=1S/C6H6Se/c7-6-4-2-1-3-5-6/h1-5,7H
Key Properties
Boiling Point
183.6 °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 | 157.07 g/mol | CAS Common Chemistry |
| 157.07399999999998 g/mol | RDKit | |
| 157.963471492 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzeneselenol | CAS Common Chemistry |
| Boiling Point | 183.6 °C | CAS Common Chemistry |
| Canonical SMILES | [SeH]C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6Se/c7-6-4-2-1-3-5-6/h1-5,7H | CAS Common Chemistry |
| InChI Key | InChIKey=WDODWFPDZYSKIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneselenol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.2127 | RDKit |
| Molar Refractivity | 33.225 | RDKit |
