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Molecule
2,4-Dichloro-6,7-Dimethoxyquinazoline
CAS: 27631-29-4 · C10H8Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27631-29-4
- Molecular Formula
- C10H8Cl2N2O2
- Molecular Mass
- 259.09 g/mol
Identifiers
CAS Registry Number
27631-29-4
SMILES
COc1cc2nc(Cl)nc(Cl)c2cc1OC
InChI Key
DGHKCBSVAZXEPP-UHFFFAOYSA-N
InChI
InChI=1S/C10H8Cl2N2O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3
Names and Synonyms
- 2,4-Dichloro-6,7-Dimethoxyquinazoline Systematic Name
- Quinazoline, 2,4-dichloro-6,7-dimethoxy- Synonym
- 2,4-Dichloro-6,7-dimethoxyquinazoline Synonym
- 2-Chloro-6,7-dimethoxyquinazolin-4-yl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.09 g/mol | CAS Common Chemistry |
| 259.092 g/mol | RDKit | |
| 259.086 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C=2C=C(OC)C(OC)=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8Cl2N2O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DGHKCBSVAZXEPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-6,7-dimethoxyquinazoline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.24000000000001 Ų | RDKit |
| 44.24 Ų | RDKit | |
| 43.18 Ų | chempirical lib | |
| LogP | 2.953800000000002 | RDKit |
| 2.9538 | RDKit | |
| Molar Refractivity | 62.66200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 257.996282856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 259.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8Cl2N2O2.
