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Molecule
2-Methylquinoxaline
CAS: 7251-61-8 · C9H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7251-61-8
- Molecular Formula
- C9H8N2
- Molecular Mass
- 144.18 g/mol
Identifiers
CAS Registry Number
7251-61-8
SMILES
Cc1cnc2ccccc2n1
InChI Key
ALHUXMDEZNLFTA-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3
Names and Synonyms
- 2-Methylquinoxaline Synonym
- Quinoxaline, 2-methyl- Synonym
- 2-Methylquinoxaline Synonym
- NSC 65587 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.18 g/mol | CAS Common Chemistry |
| 144.17699999999996 g/mol | RDKit | |
| 144.177 g/mol | RDKit | |
| Boiling Point | 244 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CC(=NC2=CC=CC=C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ALHUXMDEZNLFTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180.5 °C | CAS Common Chemistry |
| Name | 2-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 |
| 24.72 Ų | chempirical lib | |
| LogP | 1.9382199999999998 | RDKit |
| 1.9382 | RDKit | |
| Molar Refractivity | 44.27500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 144.068748256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 144.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2.
