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861117-99-9

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Basic Information
CAS No.: 861117-99-9
Name: 4-Bromo-3,5-diiodobenzoic acid
Molecular Structure:
Molecular Structure of 861117-99-9 (4-Bromo-3,5-diiodobenzoic acid)
Formula: C7H3BrI2O2
Molecular Weight: 452.813
Synonyms: 4-bromo-3,5-diiodobenzoic acid
Density: 2.79 g/cm3
Boiling Point: 461 °C at 760 mmHg
Flash Point: 232.6 °C
PSA: 37.30000
LogP: 3.35650
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Specification

The 4-Bromo-3,5-diiodobenzoic acid is an organic compound with the formula C7H3BrI2O2. With the CAS registry number 861117-99-9, the systematic name of this chemical is benzoic acid, 4-bromo-3,5-diiodo-.

Physical properties about 4-Bromo-3,5-diiodobenzoic acid are: (1)ACD/LogP: 4.65; (2)ACD/LogD (pH 5.5): 2.47; (3)ACD/LogD (pH 7.4): 1.55; (4)ACD/BCF (pH 5.5): 13.32; (5)ACD/BCF (pH 7.4): 1.58; (6)ACD/KOC (pH 5.5): 53.27; (7)ACD/KOC (pH 7.4): 6.33; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 37.3 Å2; (12)Index of Refraction: 1.758; (13)Molar Refractivity: 66.68 cm3; (14)Molar Volume: 162.2 cm3; (15)Polarizability: 26.43×10-24cm3; (16)Surface Tension: 71 dyne/cm; (17)Density: 2.79 g/cm3; (18)Flash Point: 232.6 °C; (19)Enthalpy of Vaporization: 76.05 kJ/mol; (20)Boiling Point: 461 °C at 760 mmHg; (21)Vapour Pressure: 2.71E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c(cc(c(c1I)Br)I)C(=O)O
(2)InChI: InChI=1/C7H3BrI2O2/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2H,(H,11,12)
(3)InChIKey: GYACLFCYRGVTOB-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C7H3BrI2O2/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2H,(H,11,12)
(5)Std. InChIKey: GYACLFCYRGVTOB-UHFFFAOYSA-N