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Pyrimidine, 2-(Chloromethyl)-, Hydrochloride (1:1)
CAS: 936643-80-0 | C5H6Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
936643-80-0
Molecular Formula:
C5H6Cl2N2
Molecular Mass:
165.02 g/mol
Names and Synonyms:
Pyrimidine, 2-(Chloromethyl)-, Hydrochloride (1:1)
Pyrimidine, 2-(chloromethyl)-, hydrochloride (1:1)
2-(Chloromethyl)pyrimidine hydrochloride
Identifiers:
SMILES:
Cl.ClCc1ncccn1
InChI:
InChI=1S/C5H5ClN2.ClH/c6-4-5-7-2-1-3-8-5;/h1-3H,4H2;1H
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 | 165.02 g/mol | CAS Common Chemistry |
| 165.02300000000002 g/mol | RDKit | |
| 163.990803552 g/mol | RDKit | |
| Canonical SMILES | Cl.ClCC1=NC=CC=N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2.ClH/c6-4-5-7-2-1-3-8-5;/h1-3H,4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XLGVMJXAZRCTRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyrimidine, 2-(chloromethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.6371999999999995 | RDKit |
| Molar Refractivity | 38.83700000000002 | RDKit |
