Cinnoline, 3-bromo- (78593-33-6)

The Systematic name about this chemical is 3-bromocinnoline. The cas register number of 3-Bromocinnoline is 78593-33-6. It also can be called as cinnoline, 3-bromo-.

Physical properties about 3-Bromocinnoline are: (1)ACD/LogP: 1.72 ; (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): 12; (6)ACD/BCF (pH 7.4): 12; (7)ACD/KOC (pH 5.5): 205; (8)ACD/KOC (pH 7.4): 205; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.78Ų; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 47.968 cm³; (15)Molar Volume: 126.182 cm³; (16)Surface Tension: 59.127 dyne/cm; (17)Density: 1.657 g/cm³; (18)Flash Point: 150.326 °C; (19)Enthalpy of Vaporization: 54.449 kJ/mol; (20)Boiling Point: 324.952 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: c1ccc2c(c1)cc(nn2)Br
2.InChI: InChI=1/C8H5BrN2/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H
3.InChIKey: MEYRUXMLXSGXKP-UHFFFAOYAJ
4.Std. InChI: InChI=1S/C8H5BrN2/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H.