4-Pyrimidinecarbonitrile (42839-04-3)

The 4-Pyrimidinecarbonitrile, with the CAS registry number 42839-04-3, is also known as Pyrimidine-4-carbonitrile and 4-Cyanopyrimidine. It belongs to the product category of Pyrimidine. This chemical's molecular formula is C₅H₃N₃ and formula weight is 105.10. What's more, its systematic name is called Pyrimidine-4-carbonitrile.

Physical properties about this chemical are: (1)ACD/LogP: -0.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.08; (4)ACD/LogD (pH 7.4): -0.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.55; (8)ACD/KOC (pH 7.4): 21.55; (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: 1.54; (14)Molar Refractivity: 26.91 cm³; (15)Molar Volume: 85.7 cm³; (16)Surface Tension: 65.8 dyne/cm; (17)Density: 1.22 g/cm³; (18)Flash Point: 93.8 °C; (19)Enthalpy of Vaporization: 47.45 kJ/mol; (20)Boiling Point: 237.6 °C at 760 mmHg; (21)Vapour Pressure: 0.0443 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ncncc1
(2)InChI: InChI=1/C5H3N3/c6-3-5-1-2-7-4-8-5/h1-2,4H
(3)InChIKey: ZIEWSZYVEDTXGH-UHFFFAOYAW