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Molecule
4-Methylpyrimidine
CAS: 3438-46-8 · C5H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3438-46-8
- Molecular Formula
- C5H6N2
- Molecular Mass
- 94.12 g/mol
Identifiers
CAS Registry Number
3438-46-8
SMILES
Cc1ccncn1
InChI Key
LVILGAOSPDLNRM-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3
Names and Synonyms
- 4-Methylpyrimidine Synonym
- Pyrimidine, 4-methyl- Synonym
- 4-Methylpyrimidine Synonym
- 4-Methyl-1,3-diazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.12 g/mol | CAS Common Chemistry |
| 94.117 g/mol | RDKit | |
| Boiling Point | 142 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=NC(=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LVILGAOSPDLNRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | 4-Methylpyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 0.7850199999999998 | RDKit |
| 0.785 | RDKit | |
| Molar Refractivity | 26.76899999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 94.053098192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 94.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2.
