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4-Chloro-6,7-Bis(2-Methoxyethoxy)Quinazoline
CAS: 183322-18-1 | C14H17ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
183322-18-1
Molecular Formula:
C14H17ClN2O4
Molecular Mass:
312.75 g/mol
Names and Synonyms:
4-Chloro-6,7-Bis(2-Methoxyethoxy)Quinazoline
Quinazoline, 4-chloro-6,7-bis(2-methoxyethoxy)-
4-Chloro-6,7-bis(2-methoxyethoxy)quinazoline
4-Chloro-6,7-di(2-methoxyethoxy)quinazoline
6,7-Bis(2-methoxyethoxy)-4-chloroquinazoline
Identifiers:
SMILES:
COCCOc1cc2ncnc(Cl)c2cc1OCCOC
InChI:
InChI=1S/C14H17ClN2O4/c1-18-3-5-20-12-7-10-11(16-9-17-14(10)15)8-13(12)21-6-4-19-2/h7-9H,3-6H2,1-2H3
Key Properties
Melting Point
105-107 °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 | 312.75 g/mol | CAS Common Chemistry |
| 312.7530000000001 g/mol | RDKit | |
| 312.08768470399997 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=NC=2C=C(OCCOC)C(OCCOC)=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17ClN2O4/c1-18-3-5-20-12-7-10-11(16-9-17-14(10)15)8-13(12)21-6-4-19-2/h7-9H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPJLDMNVDPGZIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-107 °C | CAS Common Chemistry |
| Name | 4-Chloro-6,7-bis(2-methoxyethoxy)quinazoline | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.7 Ų | RDKit |
| LogP | 2.3336000000000006 | RDKit |
| Molar Refractivity | 79.29000000000003 | RDKit |
