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Name |
2-Pyrimidinecarbonitrile,4-methyl- |
EINECS | N/A |
CAS No. | 77768-02-6 | Density | 1.16 g/cm3 |
PSA | 49.57000 | LogP | 0.65668 |
Solubility | N/A | Melting Point |
N/A |
Formula | C6H5N3 | Boiling Point | 264.9 °C at 760 mmHg |
Molecular Weight | 119.126 | Flash Point | 100.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-Methylpyrimidine-2-carbonitrile; |
Article Data | 8 |
The 2-Pyrimidinecarbonitrile,4-methyl- is an organic compound with the formula C6H5N3. The systematic name of this chemical is 4-methylpyrimidine-2-carbonitrile and the CAS registry number is 77768-02-6. The product's category is Pyrimidine. In addition, the molecular weight is 119.12.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.75; (8)ACD/KOC (pH 7.4): 28.75; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 49.57 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 31.54 cm3; (15)Molar Volume: 101.8 cm3; (16)Polarizability: 12.5×10-24 cm3; (17)Surface Tension: 59 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 100.9 °C; (20)Enthalpy of Vaporization: 50.28 kJ/mol; (21)Boiling Point: 264.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00943 mmHg at 25°C.
Preparation of 2-Pyrimidinecarbonitrile,4-methyl-: It can be obtained by 4-methyl-pyrimidine 1-oxide and trimethyl-silanecarbonitrile. This reaction needs reagent triethylamine and solvent acetonitrile by heating. The reaction time is 3 hours. The yield is 80%.
People can use the following data to convert to the molecule structure.
1. SMILES:Cc1ccnc(C#N)n1
2. InChI:InChI=1/C6H5N3/c1-5-2-3-8-6(4-7)9-5/h2-3H,1H3
3. InChIKey:XXQWGLMZNGIYQY-UHFFFAOYAA