6-BROMO-3 H-ISOBENZOFURAN-1-ONE (19477-73-7)

The 6-Bromo-3H-isobenzofuran-1-one with the CAS number 19477-73-7 is also called 1(3H)-Isobenzofuranone,6-bromo-. The systematic name is 6-bromo-2-benzofuran-1(3H)-one. Its molecular formula is C₈H₅BrO₂. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the 6-Bromo-3H-isobenzofuran-1-one are: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.506; (4)ACD/LogD (pH 7.4): 1.506; (5)ACD/BCF (pH 5.5): 8.216; (6)ACD/BCF (pH 7.4): 8.216; (7)ACD/KOC (pH 5.5): 157.159; (8)ACD/KOC (pH 7.4): 157.159; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 43.241 cm³; (15)Molar Volume: 122.25 cm³; (16)Polarizability: 17.142×10^-24cm³; (17)Surface Tension: 52.465 dyne/cm; (18)Enthalpy of Vaporization: 60.839 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1Br)C(=O)OC2
(2)InChI: InChI=1/C8H5BrO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4H2
(3)InChIKey: BELKVKMBIAENSA-UHFFFAOYAO