5-ETHYNYL-1-METHYL-1H-IMIDAZOLE 97

The 1H-Imidazole,5-ethynyl-1-methyl-, with the CAS registry number 71759-92-7, is also known as 5-Ethynyl-1-methyl-1H-imidazole. It belongs to the product categories of Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Imidazoles. This chemical's molecular formula is C₆H₆N₂ and molecular weight is 106.13. What's more, its IUPAC name is 5-Ethynyl-1-methylimidazole.

Physical properties about 1H-Imidazole,5-ethynyl-1-methyl-: (1)ACD/LogP: -0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.14; (4)ACD/LogD (pH 7.4): -0.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.92; (8)ACD/KOC (pH 7.4): 22.93; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82 Å²; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 34.28 cm³; (15)Molar Volume: 113.9 cm³; (16)Surface Tension: 31.4 dyne/cm; (17)Density: 0.93 g/cm³; (18)Flash Point: 105.7 °C; (19)Enthalpy of Vaporization: 46.87 kJ/mol; (20)Boiling Point: 251.1 °C at 760 mmHg; (21)Vapour Pressure: 0.033 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system. If swallowed, it’s harmful to health. Therefore, you should wear suitable protective clothing and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: C#Cc1cncn1C
(2) InChI: InChI=1/C6H6N2/c1-3-6-4-7-5-8(6)2/h1,4-5H,2H3
(3) InChIKey: JFOSWQQRTHDTGG-UHFFFAOYAE