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5-Methylquinoxaline
CAS: 13708-12-8 | C9H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13708-12-8
Molecular Formula:
C9H8N2
Molecular Mass:
144.18 g/mol
Names and Synonyms:
5-Methylquinoxaline
Quinoxaline, 5-methyl-
5-Methylquinoxaline
Identifiers:
SMILES:
Cc1cccc2nccnc12
InChI:
InChI=1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3
Key Properties
Boiling Point
120 °C
CAS Common Chemistry
Melting Point
20-21 °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 | 144.18 g/mol | CAS Common Chemistry |
| 144.177 g/mol | RDKit | |
| 144.068748256 g/mol | RDKit | |
| Boiling Point | 120 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CC=NC=2C1=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CQLOYHZZZCWHSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20-21 °C | CAS Common Chemistry |
| Name | 5-Methylquinoxaline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.93822 | RDKit |
| Molar Refractivity | 44.27500000000002 | RDKit |
