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Molecule
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
Identifiers
CAS Registry Number
936643-80-0
SMILES
Cl.ClCc1ncccn1
InChI Key
XLGVMJXAZRCTRU-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClN2.ClH/c6-4-5-7-2-1-3-8-5;/h1-3H,4H2;1H
Names and Synonyms
- Pyrimidine, 2-(Chloromethyl)-, Hydrochloride (1:1) Synonym
- Pyrimidine, 2-(chloromethyl)-, hydrochloride (1:1) Synonym
- 2-(Chloromethyl)pyrimidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.02 g/mol | CAS Common Chemistry |
| 165.02300000000002 g/mol | RDKit | |
| 165.023 g/mol | RDKit | |
| 165.017 g/mol | chempirical lib | |
| 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 |
| 24.72 Ų | chempirical lib | |
| LogP | 1.6371999999999995 | RDKit |
| 1.6372 | RDKit | |
| 1.65 | chempirical lib | |
| Molar Refractivity | 38.83700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 163.990803552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 165.02 g/mol. Edit any field — others recompute live.
