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Molecule
4-(4,6-Dichloropyrimidin-2-Yl)Morpholine
CAS: 10397-13-4 · C8H9Cl2N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10397-13-4
- Molecular Formula
- C8H9Cl2N3O
- Molecular Mass
- 234.09 g/mol
Identifiers
CAS Registry Number
10397-13-4
SMILES
Clc1cc(Cl)nc(N2CCOCC2)n1
InChI Key
OXCOCPRVQUEIOL-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Cl2N3O/c9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13/h5H,1-4H2
Names and Synonyms
- 4-(4,6-Dichloropyrimidin-2-Yl)Morpholine Systematic Name
- Morpholine, 4-(4,6-dichloro-2-pyrimidinyl)- Synonym
- 4-(4,6-Dichloro-2-pyrimidinyl)morpholine Synonym
- 4,6-Dichloro-2-(4-morpholinyl)pyrimidine Synonym
- 4,6-Dichloro-2-morpholinopyrimidine Synonym
- 2-Morpholino-4,6-dichloropyrimidine Synonym
- 4-(4,6-Dichloropyrimidin-2-yl)morpholine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.09 g/mol | CAS Common Chemistry |
| 234.08599999999996 g/mol | RDKit | |
| 234.086 g/mol | RDKit | |
| 234.08 g/mol | chempirical lib | |
| 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 |
| 36.96 Ų | chempirical lib | |
| LogP | 1.6199999999999997 | RDKit |
| 1.62 | RDKit | |
| 1.69 | chempirical lib | |
| Molar Refractivity | 55.08400000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 233.012267268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 234.09 g/mol. Edit any field — others recompute live.
