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Basic Information
CAS No.: 113423-48-6
Name: 3,3-DIBROMO-5-CHLORO-1,3-DIHYDROINDOL-2-ONE
Article Data: 3
Molecular Structure:
Molecular Structure of 113423-48-6 (3,3-DIBROMO-5-CHLORO-1,3-DIHYDROINDOL-2-ONE)
Formula: C8H4Br2ClNO
Molecular Weight: 325.387
Synonyms: 3,3-Dibromo-5-chloro-1,3-dihydroindol-2-one;
Density: 2.166 g/cm3
Boiling Point: 382 °C at 760 mmHg
Flash Point: 184.9 °C
PSA: 29.10000
LogP: 3.37270
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Specification

The CAS register number of 2H-Indol-2-one,3,3-dibromo-5-chloro-1,3-dihydro- is 113423-48-6. The systematic name about this chemical is 3,3-dibromo-5-chloro-1,3-dihydro-2H-indol-2-one. The molecular formula about this chemical is C8H4Br2ClNO and the molecular weight is 325.38.

Physical properties about 2H-Indol-2-one,3,3-dibromo-5-chloro-1,3-dihydro- are: (1)ACD/LogP: 3.37; (2)ACD/LogD (pH 5.5): 3.37; (3)ACD/LogD (pH 7.4): 3.36; (4)ACD/BCF (pH 5.5): 213.57; (5)ACD/BCF (pH 7.4): 210.28; (6)ACD/KOC (pH 5.5): 1618.31; (7)ACD/KOC (pH 7.4): 1593.39; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Polar Surface Area: 20.31 Å2; (11)Index of Refraction: 1.694; (12)Molar Refractivity: 57.66 cm3; (13)Molar Volume: 150.1 cm3; (14)Polarizability: 22.86x10-24cm3; (15)Surface Tension: 64.1 dyne/cm; (16)Density: 2.166 g/cm3; (17)Flash Point: 184.9 °C; (18)Enthalpy of Vaporization: 63.04 kJ/mol; (19)Boiling Point: 382 °C at 760 mmHg; (20)Vapour Pressure: 4.86E-06 mmHg at 25 °C.

Preparation: this chemical can be prepared by 5-chloro-indole. This reaction will need reagent of pyridinium bromide perbromide and solvent of 2-methyl-propan-2-ol. The reaction time is 3.5 hours with reaction temperature of 25 °C. The yield is about 60%.

2H-Indol-2-one,3,3-dibromo-5-chloro-1,3-dihydro- can be prepared by 5-chloro-indole.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc2c(cc1)NC(=O)C2(Br)Br
(2)InChI: InChI=1/C8H4Br2ClNO/c9-8(10)5-3-4(11)1-2-6(5)12-7(8)13/h1-3H,(H,12,13)
(3)InChIKey: NUTLAFZUEITWQI-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C8H4Br2ClNO/c9-8(10)5-3-4(11)1-2-6(5)12-7(8)13/h1-3H,(H,12,13)
(5)Std. InChIKey: NUTLAFZUEITWQI-UHFFFAOYSA-N