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Molecule
2,3-Dichloro-6-Methoxyquinoxaline
CAS: 39267-04-4 · C9H6Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39267-04-4
- Molecular Formula
- C9H6Cl2N2O
- Molecular Mass
- 229.07 g/mol
Identifiers
CAS Registry Number
39267-04-4
SMILES
COc1ccc2nc(Cl)c(Cl)nc2c1
InChI Key
NFJQDGNCJJPQNV-UHFFFAOYSA-N
InChI
InChI=1S/C9H6Cl2N2O/c1-14-5-2-3-6-7(4-5)13-9(11)8(10)12-6/h2-4H,1H3
Names and Synonyms
- 2,3-Dichloro-6-Methoxyquinoxaline Synonym
- Quinoxaline, 2,3-dichloro-6-methoxy- Synonym
- 2,3-Dichloro-6-methoxyquinoxaline Synonym
- 6-Methoxy-2,3-dichloroquinoxaline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.066 g/mol | RDKit | |
| 229.06 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C2C=CC(OC)=CC2=NC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H6Cl2N2O/c1-14-5-2-3-6-7(4-5)13-9(11)8(10)12-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NFJQDGNCJJPQNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | 2,3-Dichloro-6-methoxyquinoxaline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
| 35.01 Ų | RDKit | |
| 33.95 Ų | chempirical lib | |
| LogP | 2.9452000000000007 | RDKit |
| 2.9452 | RDKit | |
| Molar Refractivity | 56.11000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 227.985718172 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
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 229.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6Cl2N2O.
