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Molecule
5-(Chloromethyl)Pyrimidine
CAS: 101346-02-5 · C5H5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101346-02-5
- Molecular Formula
- C5H5ClN2
- Molecular Mass
- 128.56 g/mol
Identifiers
CAS Registry Number
101346-02-5
SMILES
ClCc1cncnc1
InChI Key
JTDIIDXRVCNTDU-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClN2/c6-1-5-2-7-4-8-3-5/h2-4H,1H2
Names and Synonyms
- 5-(Chloromethyl)Pyrimidine Synonym
- Pyrimidine, 5-(chloromethyl)- Synonym
- 5-(Chloromethyl)pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.56 g/mol | CAS Common Chemistry |
| 128.56199999999998 g/mol | RDKit | |
| 128.562 g/mol | RDKit | |
| 128.559 g/mol | chempirical lib | |
| 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 |
| 24.72 Ų | chempirical lib | |
| LogP | 1.2154 | RDKit |
| Molar Refractivity | 31.588999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 128.01412584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 128.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5ClN2.
