5-Bromo-1(2H)-isoquinolinone (190777-77-6)

The 5-Bromo-1(2H)-isoquinolinone, with the CAS registry number 190777-77-6, is also called 5-bromoisoquinolin-1-one. And the molecular formula of the chemical is C₉H₆BrNO.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 188; (6)ACD/BCF (pH 7.4): 188; (7)ACD/KOC (pH 5.5): 1480; (8)ACD/KOC (pH 7.4): 1480; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.1 Å²; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 49.2 cm³; (15)Molar Volume: 138.272 cm³; (16)Polarizability: 19.504×10^-24cm³; (17)Surface Tension: 48.348 dyne/cm; (18)Density: 1.62 g/cm³; (19)Flash Point: 221.809 °C; (20)Enthalpy of Vaporization: 70.074 kJ/mol; (21)Boiling Point: 443.15 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc2c(cc[nH]c2=O)c(c1)Br
(2)InChI: InChI=1/C9H6BrNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,(H,11,12)
(3)InChIKey: UKIWLFJYNMJPEG-UHFFFAOYAF