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2-Methylbenzoselenazole
CAS: 2818-88-4 | C8H7NSe
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2818-88-4
Molecular Formula:
C8H7NSe
Molecular Mass:
196.11 g/mol
Names and Synonyms:
2-Methylbenzoselenazole
Benzoselenazole, 2-methyl-
2-Methylbenzoselenazole
NSC 379483
2-Methyl-1,3-benzoselenazole
Identifiers:
SMILES:
Cc1nc2ccccc2[se]1
InChI:
InChI=1S/C8H7NSe/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
Key Properties
Boiling Point
140 °C @ Press: 51 Torr
CAS Common Chemistry
Melting Point
32-33 °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 | 196.11 g/mol | CAS Common Chemistry |
| 196.11099999999993 g/mol | RDKit | |
| 196.974370524 g/mol | RDKit | |
| Boiling Point | 140 °C @ Press: 51 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC=CC2[Se]C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NSe/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VYFYELQQECQPHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32-33 °C | CAS Common Chemistry |
| Name | 2-Methylbenzoselenazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 1.60022 | RDKit |
| Molar Refractivity | 43.420000000000016 | RDKit |
