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4-(4,6-Dichloropyrimidin-2-Yl)Morpholine
CAS: 10397-13-4 | C8H9Cl2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10397-13-4
Molecular Formula:
C8H9Cl2N3O
Molecular Mass:
234.09 g/mol
Names and Synonyms:
4-(4,6-Dichloropyrimidin-2-Yl)Morpholine
Morpholine, 4-(4,6-dichloro-2-pyrimidinyl)-
4-(4,6-Dichloro-2-pyrimidinyl)morpholine
4,6-Dichloro-2-(4-morpholinyl)pyrimidine
4,6-Dichloro-2-morpholinopyrimidine
2-Morpholino-4,6-dichloropyrimidine
4-(4,6-Dichloropyrimidin-2-yl)morpholine
Identifiers:
SMILES:
Clc1cc(Cl)nc(N2CCOCC2)n1
InChI:
InChI=1S/C8H9Cl2N3O/c9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13/h5H,1-4H2
Key Properties
Melting Point
105.5-108.0 °C @ Solvent: Ethanol
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 | 234.09 g/mol | CAS Common Chemistry |
| 234.08599999999996 g/mol | RDKit | |
| 233.012267268 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(N=C(Cl)C1)N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl2N3O/c9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13/h5H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OXCOCPRVQUEIOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105.5-108.0 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-(4,6-Dichloropyrimidin-2-yl)morpholine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.25 Ų | RDKit |
| LogP | 1.6199999999999997 | RDKit |
| Molar Refractivity | 55.08400000000001 | RDKit |
