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Molecule
5-Methoxy-2-Methylbenzoselenazole
CAS: 2946-17-0 · C9H9NOSe
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2946-17-0
- Molecular Formula
- C9H9NOSe
- Molecular Mass
- 226.14 g/mol
Identifiers
CAS Registry Number
2946-17-0
SMILES
COc1ccc2[se]c(C)nc2c1
InChI Key
LVIYTMFDCXRSDL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NOSe/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3
Names and Synonyms
- 5-Methoxy-2-Methylbenzoselenazole Synonym
- Benzoselenazole, 5-methoxy-2-methyl- Synonym
- 5-Methoxy-2-methylbenzoselenazole Synonym
- 2-Methyl-5-methoxybenzoselenazole Synonym
- NSC 366221 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.14 g/mol | CAS Common Chemistry |
| 226.984935208 g/mol | RDKit | |
| 226.137 g/mol | RDKit | |
| 228.153 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=2C=C(OC)C=CC2[Se]C1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NOSe/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LVIYTMFDCXRSDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methoxy-2-methylbenzoselenazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 1.60882 | RDKit |
| 1.6088 | RDKit | |
| 1.55 | chempirical lib | |
| Molar Refractivity | 49.972000000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 226.13699999999997 g/mol | RDKit |
| Boiling Point | 162 °C @ 10 Torr | CAS Common Chemistry |
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 = 226.14 g/mol. Edit any field — others recompute live.
