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4-Chloro-6-Methoxypyrimidine
CAS: 26452-81-3 | C5H5ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26452-81-3
Molecular Formula:
C5H5ClN2O
Molecular Weight:
144.56100000000004 g/mol
Names and Synonyms:
4-Chloro-6-Methoxypyrimidine
Pyrimidine, 4-chloro-6-methoxy-
4-Chloro-6-methoxypyrimidine
Identifiers:
SMILES:
COc1cc(Cl)ncn1
InChI:
InChI=1S/C5H5ClN2O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.56100000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.00904046 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1386 | RDKit |
| molecular_mass | 144.56 g/mol | Legacy Database |
| cas-boiling-point | 80 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | ClC1=NC=NC(OC)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5ClN2O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KLJGSQVYUGQOAW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 34.5-35.0 °C None | Legacy Database |
| cas-name | 4-Chloro-6-methoxypyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.593999999999994 | RDKit |
