This chemical is called 4-Bromo-1(2H)-isoquinolone, and its IUPAC name is 4-bromo-2H-isoquinolin-1-one. With the molecular formula of C9H6BrNO, its molecular weight is 224.05. The CAS registry number of this chemical is 3951-95-9, and its product categories are Building Blocks; Isoquinoline.
Other characteristics of the 4-Bromo-1(2H)-isoquinolone can be summarised as followings: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 14.31; (6)ACD/BCF (pH 7.4): 13.19; (7)ACD/KOC (pH 5.5): 230.84; (8)ACD/KOC (pH 7.4): 212.84; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 49.29 cm3; (15)Molar Volume: 134.4 cm3; (16)Polarizability: 19.54×10-24cm3; (17)Surface Tension: 52.9 dyne/cm; (18)Density: 1.666 g/cm3; (19)Flash Point: 200.5 °C; (20)Enthalpy of Vaporization: 65.99 kJ/mol; (21)Boiling Point: 408 °C at 760 mmHg; (22)Vapour Pressure: 7.26E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Br/C1=C/NC(=O)c2ccccc12
2.InChI: InChI=1/C9H6BrNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
3.InChIKey: ZOPUFLIYIMVOGZ-UHFFFAOYAV
4.Std. InChI: InChI=1S/C9H6BrNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
5.Std. InChIKey: ZOPUFLIYIMVOGZ-UHFFFAOYSA-N
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