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5-(Chloromethyl)Pyrimidine
CAS: 101346-02-5 | C5H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101346-02-5
Molecular Formula:
C5H5ClN2
Molecular Mass:
128.56 g/mol
Names and Synonyms:
5-(Chloromethyl)Pyrimidine
Pyrimidine, 5-(chloromethyl)-
5-(Chloromethyl)pyrimidine
Identifiers:
SMILES:
ClCc1cncnc1
InChI:
InChI=1S/C5H5ClN2/c6-1-5-2-7-4-8-3-5/h2-4H,1H2
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 | 128.56 g/mol | CAS Common Chemistry |
| 128.56199999999998 g/mol | RDKit | |
| 128.01412584 g/mol | RDKit | |
| Canonical SMILES | ClCC=1C=NC=NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2/c6-1-5-2-7-4-8-3-5/h2-4H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JTDIIDXRVCNTDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Chloromethyl)pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.2154 | RDKit |
| Molar Refractivity | 31.588999999999995 | RDKit |
