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Molecule
2,4-Dichloro-8-Methoxyquinazoline
CAS: 61948-60-5 · C9H6Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61948-60-5
- Molecular Formula
- C9H6Cl2N2O
- Molecular Mass
- 229.07 g/mol
Identifiers
CAS Registry Number
61948-60-5
SMILES
COc1cccc2c(Cl)nc(Cl)nc12
InChI Key
DZNPOCHJCGTGCP-UHFFFAOYSA-N
InChI
InChI=1S/C9H6Cl2N2O/c1-14-6-4-2-3-5-7(6)12-9(11)13-8(5)10/h2-4H,1H3
Names and Synonyms
- 2,4-Dichloro-8-Methoxyquinazoline Synonym
- Quinazoline, 2,4-dichloro-8-methoxy- Synonym
- 2,4-Dichloro-8-methoxyquinazoline Synonym
- 8-Methoxy-2,4-dichloroquinazoline 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=C(Cl)C=2C=CC=C(OC)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6Cl2N2O/c1-14-6-4-2-3-5-7(6)12-9(11)13-8(5)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DZNPOCHJCGTGCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-156 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-8-methoxyquinazoline | 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 | 56.110000000000014 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
8
7
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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 = 229.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6Cl2N2O.
