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| CAS No.: | 3438-46-8 |
|---|---|
| Name: | 4-Methylpyrimidine |
| Article Data: | 32 |
| Molecular Structure: | |
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|
|
| Formula: | C5H6N2 |
| Molecular Weight: | 94.116 |
| Synonyms: | Pyrimidine, 4-methyl-; |
| EINECS: | 222-344-2 |
| Density: | 1.021 g/cm3 |
| Melting Point: | 32oC |
| Boiling Point: | 142 °C at 760 mmHg |
| Flash Point: | 40.6 °C |
| Solubility: | miscible with water |
| Appearance: | colorless to light yellow liquid |
| Hazard Symbols: |
 T,  F,  Xi
|
| Risk Codes: | 10-61 |
| Safety: | 16-53-45 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 25.78000 |
| LogP: | 0.78500 |
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Specification
The IUPAC name of this chemical is 4-methylpyrimidine. With the CAS registry number 3438-46-8, it is also named as Pyrimidine, 4-methyl-. The product's categories are Pyrimidine; Pyridines, Pyrimidines, Purines and Pteredines; Building Blocks; Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides; Building Blocks; Heterocyclic Building Blocks; Pyrimidines. It is colorless to light yellow liquid which is miscible with water. And it is stable under normal temperature and pressure conditions. Additionally, 4-Methylpyrimidine should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.13; (4)ACD/LogD (pH 7.4): 0.13; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.9; (8)ACD/KOC (pH 7.4): 27.92; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.503; (13)Molar Refractivity: 27.26 cm3; (14)Molar Volume: 92.1 cm3; (15)Polarizability: 10.8×10-24 cm3; (16)Surface Tension: 41 dyne/cm; (17)Enthalpy of Vaporization: 36.35 kJ/mol; (18)Vapour Pressure: 7.14 mmHg at 25°C; (19)Exact Mass: 94.053098; (20)MonoIsotopic Mass: 94.053098; (21)Topological Polar Surface Area: 25.8; (22)Heavy Atom Count: 7; (23)Complexity: 54.
Uses of 4-Methylpyrimidine: It can react with phthalic acid diethyl ester to get 2-(4-pyrimidinyl)indane-1,3-dione. This reaction needs reagent 50percent NaH and solvent 1,2-dimethoxy-ethane by heating. The reaction time is 12 hours. The yield is 63 %.
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When you are using this chemical, please be cautious about it as the following:
It is flammable, so people should keep it away from sources of ignition. And it may cause harm to the unborn child. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) Avoid exposure - obtain special instructions before use.
People can use the following data to convert to the molecule structure.
1. SMILES:n1ccc(nc1)C
2. InChI:InChI=1/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3
3. InChIKey:LVILGAOSPDLNRM-UHFFFAOYAN