3-Methyl-1,2-benzenedicarbonitrile

The 3-Methyl-1,2-benzenedicarbonitrile, with the CAS registry number 36715-97-6, is also known as 1,2-Benzenedicarbonitrile, 3-methyl-. It belongs to the product category of Aromatic. This chemical's molecular formula is C₉H₆N₂ and molecular weight is 142.16. What's more, its systematic name is 3-Methylbenzene-1,2-dicarbonitrile.

Physical properties of 3-Methyl-1,2-benzenedicarbonitrile are: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 9; (7)ACD/KOC (pH 5.5): 162; (8)ACD/KOC (pH 7.4): 162; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 47.58 Å²; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 40.511 cm³; (15)Molar Volume: 126.151 cm³; (16)Polarizability: 16.06×10^-24 cm³; (17)Surface Tension: 52.116 dyne/cm; (18)Density: 1.127 g/cm³; (19)Flash Point: 163.556 °C; (20)Enthalpy of Vaporization: 56.918 kJ/mol; (21)Boiling Point: 326.928 °C at 760 mmHg.

Preparation: this chemical can be prepared by zinc cyanide and trifluoro-methanesulfonic acid 2-methyl-6-trifluoromethanesulfonyloxy-phenyl ester at the temperature of 90 °C. This reaction will need solvent dimethylformamide and catalysts Pd₂(dba)₃, dppf. The yield is about 88%.

Uses of 3-Methyl-1,2-benzenedicarbonitrile: it can be used to produce C₁₉H₁₅N₅ by heating. It will need reagent anhydr. CaCl₂ and solvent butan-1-ol with the reaction time of 48 hours. The yield is about 80%.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cccc(C#N)c1C#N
(2)InChI: InChI=1S/C9H6N2/c1-7-3-2-4-8(5-10)9(7)6-11/h2-4H,1H3
(3)InChIKey: OHVMIPVAUWCHCL-UHFFFAOYSA-N