2-Pyrimidinecarbonitrile,4-methyl- supplier

Name
2-Pyrimidinecarbonitrile, 4-methyl- (9CI)
EINECS
CAS No. 77768-02-6
Article Data8
CAS DataBase
Density 1.16 g/cm³
Solubility
Melting Point
Formula C₆H₅N₃
Boiling Point 264.9 °C at 760 mmHg
Molecular Weight 119.126
Flash Point 100.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Methylpyrimidine-2-carbonitrile;
PSA 49.57000
LogP 0.65668

2-Pyrimidinecarbonitrile,4-methyl- Specification

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

Product Name

2-Pyrimidinecarbonitrile, 4-methyl- (9CI)

2-Pyrimidinecarbonitrile,4-methyl- Specification

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